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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/X1-731bd8c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/X1-731bd8c0/inputs/seq.fa: 1 curr_seq: _CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUAAUGGCGGUAAAUUUAAAUUGAUAAUUUAAAUUGGGGUUUAAGACCA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((..((....((((((((((...))))))))))...)))))))...._ nucl1: 22, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 0, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 45 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_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: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_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: 523.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 523.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716023 (E_RNA) where: Base-Base interactions energy: -4.770 where: short stacking energy: -4.770 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 722.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -337.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.575844 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -80.430 Base-Backbone interact. energy: -1.439 local terms energy: -125.746887 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 21.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -384.640890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.447372 (E_RNA) where: Base-Base interactions energy: -261.448 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.457 local terms energy: -128.542327 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -362.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.635683 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.292 local terms energy: -124.247290 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -359.604551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.303985 (E_RNA) where: Base-Base interactions energy: -228.917 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.391 local terms energy: -134.996199 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -353.968133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.683338 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.786 local terms energy: -124.440956 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -350.913380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.913380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.154292 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.221 local terms energy: -136.866074 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 9.241 (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: 2 Temperature: 1.200000 Total energy: -313.471835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.471835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867325 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.284 local terms energy: -117.224793 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -328.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.441199 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.008 local terms energy: -108.679127 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -0.836 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. 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: -265.628444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.628444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.184159 (E_RNA) where: Base-Base interactions energy: -183.581 where: short stacking energy: -68.506 Base-Backbone interact. energy: -1.736 local terms energy: -90.867833 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -270.798614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.798614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.046460 (E_RNA) where: Base-Base interactions energy: -172.146 where: short stacking energy: -68.984 Base-Backbone interact. energy: -0.371 local terms energy: -111.530300 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -389.414166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.414166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.694790 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -106.684 Base-Backbone interact. energy: -1.667 local terms energy: -140.250765 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 16.281 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -378.124551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532175 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.279 local terms energy: -126.236892 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -405.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981092 (E_RNA) where: Base-Base interactions energy: -289.462 where: short stacking energy: -98.932 Base-Backbone interact. energy: -2.140 local terms energy: -116.379392 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -416.400955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.400955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.841935 (E_RNA) where: Base-Base interactions energy: -281.631 where: short stacking energy: -115.226 Base-Backbone interact. energy: 1.506 local terms energy: -141.716575 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 5.441 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -359.390404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753543 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -74.356 Base-Backbone interact. energy: 0.186 local terms energy: -137.498902 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -417.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.308481 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.331 local terms energy: -153.975560 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 11.657 (S_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: -351.348449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.348449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350803 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.265 local terms energy: -128.601123 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -374.835579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713084 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.086 local terms energy: -127.506504 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. 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: -272.924417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.964671 (E_RNA) where: Base-Base interactions energy: -177.667 where: short stacking energy: -72.324 Base-Backbone interact. energy: 0.854 local terms energy: -111.151658 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 15.040 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -273.194875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.194875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.012304 (E_RNA) where: Base-Base interactions energy: -177.907 where: short stacking energy: -64.654 Base-Backbone interact. energy: -1.226 local terms energy: -114.879502 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 20.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -396.042385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.615731 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.263 local terms energy: -136.939081 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -401.329132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.225853 (E_RNA) where: Base-Base interactions energy: -285.447 where: short stacking energy: -89.580 Base-Backbone interact. energy: 0.254 local terms energy: -132.032740 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 15.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -445.136473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.136473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.777730 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -126.029 Base-Backbone interact. energy: 0.497 local terms energy: -155.667476 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -409.979098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279631 (E_RNA) where: Base-Base interactions energy: -290.229 where: short stacking energy: -102.817 Base-Backbone interact. energy: 0.792 local terms energy: -127.842796 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 7.301 (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: 4 Temperature: 1.100000 Total energy: -436.081062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.081062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.754520 (E_RNA) where: Base-Base interactions energy: -296.545 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.546 local terms energy: -142.663754 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -355.659822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.659822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.436067 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.203 local terms energy: -119.582494 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 11.776 (S_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: -406.047457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.509082 (E_RNA) where: Base-Base interactions energy: -276.193 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.158 local terms energy: -134.158274 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -410.961467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089028 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.630 local terms energy: -132.357534 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -335.596980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.522024 (E_RNA) where: Base-Base interactions energy: -213.662 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.699 local terms energy: -128.161046 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. 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: -222.094321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.363160 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -59.681 Base-Backbone interact. energy: 3.187 local terms energy: -80.074646 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 13.269 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -400.430535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.698028 (E_RNA) where: Base-Base interactions energy: -272.593 where: short stacking energy: -95.179 Base-Backbone interact. energy: 0.009 local terms energy: -133.114283 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -455.320580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.320580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.037925 (E_RNA) where: Base-Base interactions energy: -294.817 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.623 local terms energy: -161.598125 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -381.365395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716081 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -84.830 Base-Backbone interact. energy: -2.151 local terms energy: -142.102608 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -445.311216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.844155 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.843 local terms energy: -128.463368 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -431.775371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.775371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.894287 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -114.564 Base-Backbone interact. energy: 2.131 local terms energy: -142.957446 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.119 (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: 5 Temperature: 1.150000 Total energy: -420.015429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.938205 (E_RNA) where: Base-Base interactions energy: -279.723 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.304 local terms energy: -141.911141 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -360.344134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.344134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741058 (E_RNA) where: Base-Base interactions energy: -241.486 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.194 local terms energy: -124.060287 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -402.757045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.757045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.973615 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.224 local terms energy: -138.512338 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 8.217 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -307.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.501011 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -80.966 Base-Backbone interact. energy: 0.521 local terms energy: -109.107663 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -266.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.032587 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -71.118 Base-Backbone interact. energy: -1.317 local terms energy: -106.261317 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 20.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -488.984919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.411718 (E_RNA) where: Base-Base interactions energy: -319.924 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.276 local terms energy: -169.212209 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -40.772 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -426.826587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.942201 (E_RNA) where: Base-Base interactions energy: -282.210 where: short stacking energy: -105.625 Base-Backbone interact. energy: -1.469 local terms energy: -147.263318 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -487.765995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518475 (E_RNA) where: Base-Base interactions energy: -331.117 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.485 local terms energy: -157.916223 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -377.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.934643 (E_RNA) where: Base-Base interactions energy: -251.548 where: short stacking energy: -98.134 Base-Backbone interact. energy: -2.147 local terms energy: -137.238922 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 13.321 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -446.651734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439615 (E_RNA) where: Base-Base interactions energy: -305.400 where: short stacking energy: -119.846 Base-Backbone interact. energy: -1.183 local terms energy: -144.856716 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -437.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201765 (E_RNA) where: Base-Base interactions energy: -301.709 where: short stacking energy: -133.108 Base-Backbone interact. energy: 1.347 local terms energy: -140.839685 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 3.767 (S_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: 6 Temperature: 1.200000 Total energy: -447.283230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.283230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911100 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.591 local terms energy: -147.993858 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -348.310853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.310853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996234 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.240 local terms energy: -120.789942 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -354.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.910159 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -89.818 Base-Backbone interact. energy: 0.180 local terms energy: -122.254194 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -355.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290931 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -102.790 Base-Backbone interact. energy: -2.526 local terms energy: -107.915809 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -484.552774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.552774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696920 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.678 local terms energy: -168.853618 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -520.669577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148120 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.122 local terms energy: -165.446622 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -421.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.078550 (E_RNA) where: Base-Base interactions energy: -294.136 where: short stacking energy: -110.075 Base-Backbone interact. energy: -1.354 local terms energy: -132.588446 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 6.201 (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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -473.139974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.139974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226761 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.785 local terms energy: -165.118245 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -411.412838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.412838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.362566 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.397 local terms energy: -142.819639 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -449.721706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.456230 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -122.383 Base-Backbone interact. energy: 0.880 local terms energy: -157.128055 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -497.743099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.743099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623849 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -147.938 Base-Backbone interact. energy: 1.043 local terms energy: -145.800974 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -371.524834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950270 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.753 local terms energy: -119.666365 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: 1.788 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -320.717622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078085 (E_RNA) where: Base-Base interactions energy: -213.095 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.507 local terms energy: -118.476655 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -402.556732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.556732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.034880 (E_RNA) where: Base-Base interactions energy: -280.095 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.723 local terms energy: -124.216869 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 2.478 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.637092 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -151.205 Base-Backbone interact. energy: -1.292 local terms energy: -170.460947 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -482.014882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.014882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.264580 (E_RNA) where: Base-Base interactions energy: -341.770 where: short stacking energy: -145.348 Base-Backbone interact. energy: 2.491 local terms energy: -146.985513 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 4.250 (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: 8 Temperature: 1.000000 Total energy: -472.565463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.956512 (E_RNA) where: Base-Base interactions energy: -312.875 where: short stacking energy: -127.887 Base-Backbone interact. energy: -0.407 local terms energy: -164.675207 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -404.415664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.415664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.939166 (E_RNA) where: Base-Base interactions energy: -271.326 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.548 local terms energy: -136.065413 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -448.066140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.066140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508852 (E_RNA) where: Base-Base interactions energy: -300.426 where: short stacking energy: -131.493 Base-Backbone interact. energy: 1.066 local terms energy: -153.148394 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 4.443 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -411.021489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.021489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.869262 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.152 local terms energy: -142.325387 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -35.445 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: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -490.202297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347640 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.192 local terms energy: -158.889282 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.532 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -406.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.796562 (E_RNA) where: Base-Base interactions energy: -275.028 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.116 local terms energy: -138.652440 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -417.373592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.373592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.341684 (E_RNA) where: Base-Base interactions energy: -285.743 where: short stacking energy: -123.861 Base-Backbone interact. energy: 0.995 local terms energy: -139.593983 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. 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: -303.265629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.265629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.845650 (E_RNA) where: Base-Base interactions energy: -192.473 where: short stacking energy: -68.348 Base-Backbone interact. energy: -1.792 local terms energy: -121.580274 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 12.580 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -521.980738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.679266 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.115 local terms energy: -167.212106 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -480.462505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.462505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434018 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -145.554 Base-Backbone interact. energy: -1.152 local terms energy: -158.293463 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 5.972 (S_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: -476.408725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.408725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937838 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -126.387 Base-Backbone interact. energy: 0.205 local terms energy: -173.532225 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -471.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.063822 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.437 local terms energy: -155.429849 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -436.880469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.778510 (E_RNA) where: Base-Base interactions energy: -303.413 where: short stacking energy: -122.656 Base-Backbone interact. energy: 1.494 local terms energy: -136.859139 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -512.354817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479804 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.081 local terms energy: -162.709798 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -385.575221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.133445 (E_RNA) where: Base-Base interactions energy: -267.549 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.042 local terms energy: -124.543339 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 6.558 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -387.891698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.693232 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.474 local terms energy: -138.568583 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -414.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.044980 (E_RNA) where: Base-Base interactions energy: -290.657 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.091 local terms energy: -126.297031 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.814 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -356.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.607722 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -102.080 Base-Backbone interact. energy: 0.089 local terms energy: -121.645018 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -520.415476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531155 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.194 local terms energy: -162.188181 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 5.116 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -481.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.171600 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.369 local terms energy: -158.691066 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -506.446166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.808835 (E_RNA) where: Base-Base interactions energy: -338.442 where: short stacking energy: -151.033 Base-Backbone interact. energy: -2.516 local terms energy: -165.851224 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.603944 (E_RNA) where: Base-Base interactions energy: -297.579 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.372 local terms energy: -152.652059 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -512.383504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366564 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.123 local terms energy: -152.289702 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -433.129819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.129819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590080 (E_RNA) where: Base-Base interactions energy: -302.738 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.008 local terms energy: -134.843923 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -447.293359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.293359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345183 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.748 local terms energy: -141.393844 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -381.721658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.838903 (E_RNA) where: Base-Base interactions energy: -247.779 where: short stacking energy: -102.778 Base-Backbone interact. energy: -2.385 local terms energy: -139.675619 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -428.870114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.870114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.739823 (E_RNA) where: Base-Base interactions energy: -296.679 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.199 local terms energy: -132.862337 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -348.931048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.931048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212416 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -87.821 Base-Backbone interact. energy: 3.165 local terms energy: -122.891950 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -533.536834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740729 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.437 local terms energy: -179.325863 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -516.385152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774980 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -159.275 Base-Backbone interact. energy: 0.774 local terms energy: -170.733691 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.817 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -467.201231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971267 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -137.577 Base-Backbone interact. energy: -1.824 local terms energy: -153.686089 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -519.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452718 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.242 local terms energy: -163.443222 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.685 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -449.526142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098904 (E_RNA) where: Base-Base interactions energy: -303.596 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.975 local terms energy: -151.527940 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -446.267043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.267043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.061072 (E_RNA) where: Base-Base interactions energy: -297.627 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.758 local terms energy: -153.675261 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 5.794 (S_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: 11 Temperature: 1.200000 Total energy: -446.412062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.412062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169229 (E_RNA) where: Base-Base interactions energy: -309.365 where: short stacking energy: -121.071 Base-Backbone interact. energy: 0.891 local terms energy: -140.694749 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -462.632888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615529 (E_RNA) where: Base-Base interactions energy: -324.523 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.197 local terms energy: -138.896071 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -39.634 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -375.084072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.067333 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.273 local terms energy: -115.432405 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -342.501409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.501409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508508 (E_RNA) where: Base-Base interactions energy: -239.530 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.035 local terms energy: -108.943352 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.925062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.638633 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.346 local terms energy: -171.960487 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -503.328626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490487 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.307 local terms energy: -153.159547 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 2.162 (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: 12 Temperature: 1.000000 Total energy: -548.077769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190311 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.116 local terms energy: -180.154692 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -461.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919500 (E_RNA) where: Base-Base interactions energy: -320.863 where: short stacking energy: -137.665 Base-Backbone interact. energy: 0.020 local terms energy: -146.076298 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 5.838 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -444.739088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978983 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -124.043 Base-Backbone interact. energy: 0.105 local terms energy: -139.884327 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 6.240 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -456.924244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.924244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.071148 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -123.487 Base-Backbone interact. energy: -1.290 local terms energy: -146.395986 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 5.147 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -435.150322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.150322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.262186 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -113.993 Base-Backbone interact. energy: 1.360 local terms energy: -144.335120 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 3.112 (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: 12 Temperature: 1.250000 Total energy: -450.662961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215787 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.279 local terms energy: -139.958618 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 1.553 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -386.590360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392447 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.965 local terms energy: -130.001005 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -380.053484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.053484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.358047 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -102.882 Base-Backbone interact. energy: -0.147 local terms energy: -126.562327 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.613207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089133 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -169.462 Base-Backbone interact. energy: 1.821 local terms energy: -177.463609 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -50.831 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.737312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588819 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.035 local terms energy: -188.339454 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -53.010 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -513.232276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.232276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736760 (E_RNA) where: Base-Base interactions energy: -355.391 where: short stacking energy: -149.942 Base-Backbone interact. energy: -1.093 local terms energy: -163.251977 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 6.504 (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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -475.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.468674 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -130.554 Base-Backbone interact. energy: -1.159 local terms energy: -151.019900 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -438.965567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.965567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994234 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.240 local terms energy: -144.974526 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 3.029 (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: 13 Temperature: 1.150000 Total energy: -478.137194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209012 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -139.131 Base-Backbone interact. energy: 0.989 local terms energy: -150.821926 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 4.072 (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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -429.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.149328 (E_RNA) where: Base-Base interactions energy: -293.740 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.170 local terms energy: -140.239556 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -449.264687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.264687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530953 (E_RNA) where: Base-Base interactions energy: -310.950 where: short stacking energy: -126.021 Base-Backbone interact. energy: 1.093 local terms energy: -141.674250 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 2.266 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -372.531053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137084 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.207 local terms energy: -123.060766 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -393.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.431505 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -101.387 Base-Backbone interact. energy: 0.377 local terms energy: -134.074642 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 3.260 (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: 14 Temperature: 0.900000 Total energy: -577.167159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029000 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.707 local terms energy: -181.543064 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.841902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827024 (E_RNA) where: Base-Base interactions energy: -352.662 where: short stacking energy: -155.980 Base-Backbone interact. energy: -1.467 local terms energy: -172.698405 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.896 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -494.143826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385395 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.566 local terms energy: -148.490231 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -503.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926868 (E_RNA) where: Base-Base interactions energy: -344.489 where: short stacking energy: -138.730 Base-Backbone interact. energy: 0.626 local terms energy: -163.064119 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -493.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338865 (E_RNA) where: Base-Base interactions energy: -339.663 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.596 local terms energy: -155.272222 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -42.672 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.387299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.387299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.147851 (E_RNA) where: Base-Base interactions energy: -303.626 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.871 local terms energy: -143.650658 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -462.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274746 (E_RNA) where: Base-Base interactions energy: -305.179 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.233 local terms energy: -157.863258 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -45.943 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -432.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.803005 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.287 local terms energy: -138.084188 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -404.203919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.203919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.499825 (E_RNA) where: Base-Base interactions energy: -277.902 where: short stacking energy: -122.332 Base-Backbone interact. energy: 0.837 local terms energy: -130.435587 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -353.903167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.903167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.572751 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -97.071 Base-Backbone interact. energy: 0.299 local terms energy: -130.016307 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -579.199952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029082 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.033 local terms energy: -184.689452 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -536.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169783 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.783 local terms energy: -169.429801 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -491.583807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.974359 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.069 local terms energy: -162.740747 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -526.294073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633607 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.251 local terms energy: -161.142353 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -487.091079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.382344 (E_RNA) where: Base-Base interactions energy: -351.983 where: short stacking energy: -144.502 Base-Backbone interact. energy: 0.581 local terms energy: -136.980336 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -471.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084370 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.561 local terms energy: -166.249979 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 1.781 (S_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: 15 Temperature: 1.200000 Total energy: -445.321686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.321686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.606095 (E_RNA) where: Base-Base interactions energy: -294.128 where: short stacking energy: -112.453 Base-Backbone interact. energy: -1.777 local terms energy: -155.701019 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -425.057121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.057121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.552096 (E_RNA) where: Base-Base interactions energy: -283.732 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.268 local terms energy: -143.551871 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -422.708847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.708847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495905 (E_RNA) where: Base-Base interactions energy: -285.821 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.339 local terms energy: -140.336242 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -348.181941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.343429 (E_RNA) where: Base-Base interactions energy: -235.730 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.066 local terms energy: -118.547400 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -580.091265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572796 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.262 local terms energy: -179.277768 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -55.077 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -530.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850658 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.184 local terms energy: -165.324263 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.037535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.037535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.767033 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.140 local terms energy: -166.938135 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 4.729 (S_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: 16 Temperature: 1.050000 Total energy: -468.483593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.671609 (E_RNA) where: Base-Base interactions energy: -305.665 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.274 local terms energy: -163.733073 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -478.330697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.330697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.414343 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.233 local terms energy: -139.447952 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.095 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -463.019170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.715811 (E_RNA) where: Base-Base interactions energy: -322.040 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.291 local terms energy: -141.384130 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -447.985818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.985818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161454 (E_RNA) where: Base-Base interactions energy: -296.831 where: short stacking energy: -131.498 Base-Backbone interact. energy: -2.778 local terms energy: -149.551815 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -453.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103904 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.657 local terms energy: -146.927544 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -388.009275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.009275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993367 (E_RNA) where: Base-Base interactions energy: -262.654 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.082 local terms energy: -128.257218 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -389.160519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.160519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.327043 (E_RNA) where: Base-Base interactions energy: -275.478 where: short stacking energy: -99.730 Base-Backbone interact. energy: 1.848 local terms energy: -117.696658 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -572.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519605 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.408 local terms energy: -184.862119 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -547.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981954 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.220 local terms energy: -167.549762 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 5.174 (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: 17 Temperature: 1.000000 Total energy: -523.440738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231505 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.844 local terms energy: -173.650068 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -475.200062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.200062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.716058 (E_RNA) where: Base-Base interactions energy: -318.259 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.185 local terms energy: -160.272009 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.850587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.850587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.370289 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.039 local terms energy: -136.310425 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -462.238520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.617612 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -116.866 Base-Backbone interact. energy: -1.241 local terms energy: -144.401062 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -36.853 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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -470.436180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.453085 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.670 local terms energy: -140.803208 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -32.792 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -424.914165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.197287 (E_RNA) where: Base-Base interactions energy: -290.838 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.045 local terms energy: -137.314066 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 3.283 (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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -496.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674872 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.136 local terms energy: -159.196691 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.794 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -392.526508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.526508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977580 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -113.021 Base-Backbone interact. energy: 0.534 local terms energy: -130.485685 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -573.908619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.721647 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -174.780 Base-Backbone interact. energy: 0.534 local terms energy: -175.495190 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -56.280 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -547.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994974 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.795 local terms energy: -169.341277 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -518.107180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.107180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718847 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -140.134 Base-Backbone interact. energy: -1.786 local terms energy: -176.078231 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.756126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.756126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398270 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -149.751 Base-Backbone interact. energy: 2.440 local terms energy: -151.102902 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -476.613395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553035 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -134.123 Base-Backbone interact. energy: -1.124 local terms energy: -146.297107 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.248946 (E_RNA) where: Base-Base interactions energy: -326.640 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.198 local terms energy: -153.411602 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.732 (S_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: 18 Temperature: 1.200000 Total energy: -459.034684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.034684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.986380 (E_RNA) where: Base-Base interactions energy: -322.757 where: short stacking energy: -132.556 Base-Backbone interact. energy: 0.313 local terms energy: -137.542524 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -421.359406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.359406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981477 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.065 local terms energy: -142.516091 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 5.622 (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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -470.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187082 (E_RNA) where: Base-Base interactions energy: -326.723 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.480 local terms energy: -143.983805 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -395.625189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.601723 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -88.214 Base-Backbone interact. energy: -0.207 local terms energy: -124.119044 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -575.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999950 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.377 local terms energy: -189.167576 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -53.755 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -552.049628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152331 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -167.249 Base-Backbone interact. energy: 0.724 local terms energy: -160.047167 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 4.103 (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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -540.590035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548070 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.606 local terms energy: -167.577941 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 1.958 (S_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: -515.627677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647024 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.677 local terms energy: -153.195104 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -478.047253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571046 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -131.624 Base-Backbone interact. energy: -1.436 local terms energy: -161.629332 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -39.097 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -488.790123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.411936 (E_RNA) where: Base-Base interactions energy: -335.880 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.234 local terms energy: -153.297846 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -43.497 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -478.505455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781626 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.131 local terms energy: -139.047962 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -38.917 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -496.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743235 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.527 local terms energy: -167.949482 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -414.968324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.968324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.891695 (E_RNA) where: Base-Base interactions energy: -286.411 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.377 local terms energy: -133.103686 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 4.923 (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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -409.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.275293 (E_RNA) where: Base-Base interactions energy: -279.241 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.203 local terms energy: -132.830740 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -560.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608991 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.631 local terms energy: -171.040612 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 4.995 (S_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: 20 Temperature: 0.950000 Total energy: -558.415890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641758 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.099 local terms energy: -181.434623 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -54.539 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -507.665192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.818685 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.311 local terms energy: -154.614287 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -534.078632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109183 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.422 local terms energy: -175.834595 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -514.517606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020680 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.083 local terms energy: -176.038673 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -515.689570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.689570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306196 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.081 local terms energy: -176.921571 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -503.907793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713562 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.728 local terms energy: -160.872079 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -44.854 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -457.688777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755970 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -128.242 Base-Backbone interact. energy: 0.989 local terms energy: -148.967836 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -414.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.767982 (E_RNA) where: Base-Base interactions energy: -272.282 where: short stacking energy: -115.369 Base-Backbone interact. energy: 0.759 local terms energy: -144.245147 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -400.240735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.911364 (E_RNA) where: Base-Base interactions energy: -272.384 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.321 local terms energy: -131.205944 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -562.096117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715721 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.565 local terms energy: -172.603403 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -569.936255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394070 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.127 local terms energy: -175.997853 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -513.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812524 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.284 local terms energy: -162.238301 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -531.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331094 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.030 local terms energy: -177.212062 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -510.311868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911805 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.006 local terms energy: -177.138843 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -525.923917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.923917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161767 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -157.292 Base-Backbone interact. energy: 0.255 local terms energy: -173.963165 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -512.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.628008 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -150.774 Base-Backbone interact. energy: 1.399 local terms energy: -159.304559 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -492.228874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732465 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.943 local terms energy: -140.305860 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -423.229403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.229403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.856343 (E_RNA) where: Base-Base interactions energy: -291.309 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.059 local terms energy: -134.488570 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -35.653 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -417.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.760842 (E_RNA) where: Base-Base interactions energy: -282.253 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.462 local terms energy: -136.046036 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -553.442432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138683 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -167.982 Base-Backbone interact. energy: 0.651 local terms energy: -183.700651 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 5.696 (S_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: 22 Temperature: 0.950000 Total energy: -555.415054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094990 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.040 local terms energy: -184.827002 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -516.977168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.719753 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.104 local terms energy: -158.399305 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -497.709472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222504 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -139.651 Base-Backbone interact. energy: 3.230 local terms energy: -152.947913 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -41.815 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -534.109212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305188 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.143 local terms energy: -177.831415 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 4.196 (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: 22 Temperature: 1.150000 Total energy: -517.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505561 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.065 local terms energy: -165.051285 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -499.126995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853488 (E_RNA) where: Base-Base interactions energy: -337.923 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.573 local terms energy: -161.358128 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -471.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.722077 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -133.082 Base-Backbone interact. energy: 0.064 local terms energy: -160.450555 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.947 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -404.656316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.255785 (E_RNA) where: Base-Base interactions energy: -272.480 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.032 local terms energy: -135.743954 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 3.599 (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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -412.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.850688 (E_RNA) where: Base-Base interactions energy: -284.821 where: short stacking energy: -101.623 Base-Backbone interact. energy: -1.196 local terms energy: -127.833721 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242060 (E_RNA) where: Base-Base interactions energy: -385.881 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.279 local terms energy: -190.082182 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -560.301335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417688 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.101 local terms energy: -175.863396 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -541.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471064 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.009 local terms energy: -179.655972 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.927 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -542.121952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346388 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.734 local terms energy: -183.999309 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 3.224 (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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -480.376065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627471 (E_RNA) where: Base-Base interactions energy: -335.279 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.717 local terms energy: -145.631686 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -522.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388864 (E_RNA) where: Base-Base interactions energy: -361.493 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.469 local terms energy: -161.426532 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -493.885756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283784 (E_RNA) where: Base-Base interactions energy: -343.664 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.157 local terms energy: -150.462363 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -472.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.270285 (E_RNA) where: Base-Base interactions energy: -334.858 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.030 local terms energy: -138.382336 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 1.216 (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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -398.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.910356 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.161 local terms energy: -131.020991 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 1.734 (S_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: 23 Temperature: 1.350000 Total energy: -417.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.453003 (E_RNA) where: Base-Base interactions energy: -286.569 where: short stacking energy: -106.010 Base-Backbone interact. energy: 2.916 local terms energy: -134.799901 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -571.745618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550823 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.044 local terms energy: -183.685648 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -51.266 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: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -553.432648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756499 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.049 local terms energy: -170.763423 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 6.324 (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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.251326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251576 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -169.551 Base-Backbone interact. energy: 0.287 local terms energy: -172.785842 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.548082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745247 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.868 local terms energy: -167.187493 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -53.352 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.300714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.300714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283094 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.048 local terms energy: -157.656738 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -454.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.661417 (E_RNA) where: Base-Base interactions energy: -314.353 where: short stacking energy: -125.201 Base-Backbone interact. energy: 1.238 local terms energy: -142.547237 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -514.060711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.060711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170378 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.156 local terms energy: -167.763184 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.127049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862198 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -123.974 Base-Backbone interact. energy: 1.382 local terms energy: -151.147957 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -439.354461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699931 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -125.099 Base-Backbone interact. energy: 0.367 local terms energy: -129.733558 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -415.926489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.097930 (E_RNA) where: Base-Base interactions energy: -279.752 where: short stacking energy: -117.388 Base-Backbone interact. energy: -1.059 local terms energy: -137.287041 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -562.799418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572311 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -169.624 Base-Backbone interact. energy: -1.552 local terms energy: -167.616827 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -556.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820446 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.311 local terms energy: -174.680515 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.567819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960027 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.401 local terms energy: -171.530277 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -531.940949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.940949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253618 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -161.062 Base-Backbone interact. energy: -1.147 local terms energy: -172.662142 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.359888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497355 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -152.285 Base-Backbone interact. energy: 0.555 local terms energy: -159.723410 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -503.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814737 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.023 local terms energy: -148.479623 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -469.843298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.805170 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -122.311 Base-Backbone interact. energy: -1.153 local terms energy: -146.113376 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 3.962 (S_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: -456.915320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.915320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577002 (E_RNA) where: Base-Base interactions energy: -303.281 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.112 local terms energy: -154.184308 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -436.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.333545 (E_RNA) where: Base-Base interactions energy: -300.952 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.093 local terms energy: -136.288546 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -444.746652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.217068 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.639 local terms energy: -140.244584 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -568.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503010 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.112 local terms energy: -185.390198 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -553.198276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.198276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277762 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.070 local terms energy: -177.058781 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -57.157 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -551.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493550 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.071 local terms energy: -175.389315 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -527.567356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761968 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -158.808 Base-Backbone interact. energy: -1.161 local terms energy: -156.489311 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -529.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134352 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.400 local terms energy: -171.513695 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -512.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741699 (E_RNA) where: Base-Base interactions energy: -358.446 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.039 local terms energy: -155.256267 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -480.727878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094954 (E_RNA) where: Base-Base interactions energy: -339.319 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.143 local terms energy: -142.633010 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -429.220430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.220430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.709268 (E_RNA) where: Base-Base interactions energy: -286.078 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.173 local terms energy: -143.458444 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.468118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.468118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491742 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.476 local terms energy: -151.027471 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -451.398220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.916675 (E_RNA) where: Base-Base interactions energy: -314.961 where: short stacking energy: -125.941 Base-Backbone interact. energy: 2.901 local terms energy: -140.856654 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -574.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691813 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.005 local terms energy: -189.280320 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -53.893 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -554.227204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991963 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.683 local terms energy: -170.109939 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -554.724072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065889 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.078 local terms energy: -166.777475 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -527.653889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571055 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.196 local terms energy: -164.651238 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.256 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -528.834184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.834184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237849 (E_RNA) where: Base-Base interactions energy: -346.421 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.540 local terms energy: -183.277137 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -524.508623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621924 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.009 local terms energy: -178.721506 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -491.733013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.917506 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.671 local terms energy: -164.529781 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.789 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -505.193048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.193048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056792 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.183 local terms energy: -164.028197 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -53.735 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -412.220159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.220159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.682553 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -109.988 Base-Backbone interact. energy: 0.722 local terms energy: -127.846509 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -450.503991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.565393 (E_RNA) where: Base-Base interactions energy: -305.533 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.021 local terms energy: -146.011575 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -586.611320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588299 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -178.131 Base-Backbone interact. energy: -0.326 local terms energy: -182.536207 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -57.224 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -544.373580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.516358 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -159.410 Base-Backbone interact. energy: -1.209 local terms energy: -172.047639 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -544.585273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.585273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020717 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.679 local terms energy: -165.688653 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -528.501395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.576991 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.115 local terms energy: -175.340594 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 2.076 (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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -515.867124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.867124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684086 (E_RNA) where: Base-Base interactions energy: -357.195 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.003 local terms energy: -160.486412 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -506.545927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694270 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -146.451 Base-Backbone interact. energy: -1.657 local terms energy: -158.629144 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -501.859702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124020 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.734 local terms energy: -159.089200 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -487.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880404 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.373 local terms energy: -154.918142 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -430.234460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.234460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272368 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.695 local terms energy: -134.150375 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -421.580819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.580819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.643974 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -126.480 Base-Backbone interact. energy: -1.016 local terms energy: -142.946482 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -568.922060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661044 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.518 local terms energy: -180.343729 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -54.047 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: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -548.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610486 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.293 local terms energy: -179.724287 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -545.103000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.870238 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -162.397 Base-Backbone interact. energy: -1.503 local terms energy: -174.096755 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.936784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520490 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.022 local terms energy: -177.741190 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -531.081737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412518 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.509 local terms energy: -171.896085 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -521.323346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.323346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.878913 (E_RNA) where: Base-Base interactions energy: -360.669 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.019 local terms energy: -164.191368 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -501.333925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414403 (E_RNA) where: Base-Base interactions energy: -346.259 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.184 local terms energy: -155.970675 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -489.885906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.885906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501077 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.293 local terms energy: -154.100941 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.479 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -451.537231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.537231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.763017 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -121.337 Base-Backbone interact. energy: -1.440 local terms energy: -163.577612 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -437.981238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.981238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.542113 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.820 local terms energy: -126.271884 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -575.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551726 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.411 local terms energy: -184.247740 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -55.845 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: 30 Temperature: 0.950000 Total energy: -546.975397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641833 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -153.707 Base-Backbone interact. energy: 0.125 local terms energy: -186.855651 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -532.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748622 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -147.524 Base-Backbone interact. energy: 2.045 local terms energy: -173.914523 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -544.345301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.287783 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.205 local terms energy: -168.037184 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -550.170372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939001 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -161.056 Base-Backbone interact. energy: 0.018 local terms energy: -176.552608 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -523.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528514 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.011 local terms energy: -177.681968 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -49.431 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: 30 Temperature: 1.200000 Total energy: -504.234437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.094414 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -148.763 Base-Backbone interact. energy: 2.207 local terms energy: -166.275763 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 1.860 (S_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: -492.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.563995 (E_RNA) where: Base-Base interactions energy: -341.799 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.225 local terms energy: -152.540092 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -468.151211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.151211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727502 (E_RNA) where: Base-Base interactions energy: -316.665 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.526 local terms energy: -151.537073 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -430.960503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.960503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238743 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.519 local terms energy: -136.000831 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.217 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -577.573794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696808 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.665 local terms energy: -181.550400 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -543.367304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637457 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -159.526 Base-Backbone interact. energy: 0.555 local terms energy: -169.453416 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -546.772613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804144 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.019 local terms energy: -162.578865 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 6.032 (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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -541.076814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779232 (E_RNA) where: Base-Base interactions energy: -362.347 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.065 local terms energy: -180.367174 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -533.733075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949491 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.583 local terms energy: -167.282429 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 1.216 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -525.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.780870 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.079 local terms energy: -168.948020 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -488.399185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115522 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -143.276 Base-Backbone interact. energy: -1.022 local terms energy: -154.826486 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -495.240378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919870 (E_RNA) where: Base-Base interactions energy: -333.110 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.509 local terms energy: -162.300868 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -44.887 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -428.802041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.033091 (E_RNA) where: Base-Base interactions energy: -298.316 where: short stacking energy: -124.712 Base-Backbone interact. energy: -0.261 local terms energy: -130.456169 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -421.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465069 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -122.792 Base-Backbone interact. energy: 2.753 local terms energy: -117.019284 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.909862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598540 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.779 local terms energy: -193.585062 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.563 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -552.823161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.823161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367103 (E_RNA) where: Base-Base interactions energy: -380.026 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.304 local terms energy: -176.037489 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -548.559051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245672 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.035 local terms energy: -178.124895 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 1.687 (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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -519.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379287 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.027 local terms energy: -159.680299 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -535.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239185 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.107 local terms energy: -172.234363 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -514.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983924 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.095 local terms energy: -171.130393 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.822976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531184 (E_RNA) where: Base-Base interactions energy: -328.830 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.290 local terms energy: -150.410785 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -474.427097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.427097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332557 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.083 local terms energy: -150.652119 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 2.905 (S_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: 32 Temperature: 1.300000 Total energy: -446.022634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.022634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.796812 (E_RNA) where: Base-Base interactions energy: -315.509 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.213 local terms energy: -131.074553 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -395.373603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.373603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.914834 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.228 local terms energy: -118.977795 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.646 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -578.802452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029839 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.178 local terms energy: -185.759418 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -552.826644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546151 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.398 local terms energy: -176.551562 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -547.781323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605830 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -160.657 Base-Backbone interact. energy: 0.729 local terms energy: -173.835468 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -529.087703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085909 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.741 local terms energy: -176.484263 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -528.536040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.536040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534871 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.098 local terms energy: -159.842938 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -494.693128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.693128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256785 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.267 local terms energy: -160.505534 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -490.480088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.480088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022373 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.219 local terms energy: -146.549588 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -449.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.537047 (E_RNA) where: Base-Base interactions energy: -300.069 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.428 local terms energy: -151.040166 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -452.365723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.434615 (E_RNA) where: Base-Base interactions energy: -307.184 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.767 local terms energy: -149.483958 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -406.779052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.779052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.808043 (E_RNA) where: Base-Base interactions energy: -303.458 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.388 local terms energy: -103.962414 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -584.253448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996766 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.565 local terms energy: -178.816081 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -550.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812264 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.332 local terms energy: -186.426721 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -57.407 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -554.539188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156813 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.291 local terms energy: -178.794444 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -52.327 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -522.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858109 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.518 local terms energy: -166.641113 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -520.352148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570333 (E_RNA) where: Base-Base interactions energy: -356.090 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.871 local terms energy: -168.609198 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -535.946529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.728335 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.004 local terms energy: -167.164737 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.509933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325459 (E_RNA) where: Base-Base interactions energy: -355.376 where: short stacking energy: -153.324 Base-Backbone interact. energy: -1.349 local terms energy: -150.599997 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.816 (S_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: 34 Temperature: 1.250000 Total energy: -432.878913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.878913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.973996 (E_RNA) where: Base-Base interactions energy: -297.683 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.037 local terms energy: -138.253578 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 3.095 (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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -466.995978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.995978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.665304 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.288 local terms energy: -134.743661 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -408.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496935 (E_RNA) where: Base-Base interactions energy: -280.204 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.326 local terms energy: -128.966731 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096062 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.371 local terms energy: -191.374998 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -551.484312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.484312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917215 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.417 local terms energy: -183.467396 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -541.279313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.279313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495152 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.078 local terms energy: -172.954014 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 3.216 (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: 35 Temperature: 1.050000 Total energy: -530.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561007 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -140.829 Base-Backbone interact. energy: 0.950 local terms energy: -161.610077 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -498.289796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.289796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208740 (E_RNA) where: Base-Base interactions energy: -351.371 where: short stacking energy: -155.932 Base-Backbone interact. energy: 1.293 local terms energy: -150.131059 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -504.802093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468202 (E_RNA) where: Base-Base interactions energy: -340.467 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.007 local terms energy: -164.993720 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -512.323273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971991 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.009 local terms energy: -162.114808 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.006305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.006305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.550206 (E_RNA) where: Base-Base interactions energy: -307.926 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.508 local terms energy: -144.116586 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -441.610147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.610147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.733301 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.052 local terms energy: -141.187105 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -438.728833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.728833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.150521 (E_RNA) where: Base-Base interactions energy: -313.986 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.137 local terms energy: -125.027381 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -36.981 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: 36 Temperature: 0.900000 Total energy: -575.625513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008451 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.068 local terms energy: -182.562362 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.346229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953412 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -162.704 Base-Backbone interact. energy: -1.898 local terms energy: -174.361390 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.651723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666283 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -155.080 Base-Backbone interact. energy: 0.722 local terms energy: -176.932743 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -519.844628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818341 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.183 local terms energy: -163.218230 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -517.981717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161577 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.746 local terms energy: -160.087209 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -514.987612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.987612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.293246 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -156.394 Base-Backbone interact. energy: 1.210 local terms energy: -153.415448 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.655563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981815 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.107 local terms energy: -160.852504 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -41.263 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -456.463775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.463775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.635961 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.666 local terms energy: -146.949373 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -411.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.538720 (E_RNA) where: Base-Base interactions energy: -288.737 where: short stacking energy: -109.223 Base-Backbone interact. energy: -1.091 local terms energy: -122.711152 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -413.091517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.091517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.831586 (E_RNA) where: Base-Base interactions energy: -279.873 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.431 local terms energy: -138.527728 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -42.713 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -575.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278129 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.043 local terms energy: -185.035403 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.279259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967191 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -170.250 Base-Backbone interact. energy: 2.719 local terms energy: -186.713329 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -555.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128722 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.108 local terms energy: -184.124834 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -528.192589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243315 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.734 local terms energy: -170.635238 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.769 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -528.758683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237213 (E_RNA) where: Base-Base interactions energy: -351.221 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.055 local terms energy: -177.961269 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.128 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -529.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099338 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.410 local terms energy: -176.259178 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.904 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -515.418953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.289805 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.737 local terms energy: -166.425491 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -50.738 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -468.059415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574437 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.056 local terms energy: -154.615868 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -420.596831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.596831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.538819 (E_RNA) where: Base-Base interactions energy: -285.331 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.210 local terms energy: -137.996906 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 2.942 (S_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: -380.645423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.645423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149855 (E_RNA) where: Base-Base interactions energy: -258.956 where: short stacking energy: -95.736 Base-Backbone interact. energy: 1.327 local terms energy: -123.520719 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -26.095 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: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -586.904884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654830 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.495 local terms energy: -183.284198 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920787 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.607 local terms energy: -178.867735 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -547.925181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507744 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.499 local terms energy: -178.207171 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 1.583 (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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.586686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907757 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -159.368 Base-Backbone interact. energy: -1.761 local terms energy: -171.152067 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -529.005478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.414044 (E_RNA) where: Base-Base interactions energy: -349.019 where: short stacking energy: -143.586 Base-Backbone interact. energy: 1.152 local terms energy: -181.546202 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -507.305980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.305980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.700184 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.351 local terms energy: -159.649871 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -508.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832141 (E_RNA) where: Base-Base interactions energy: -344.384 where: short stacking energy: -152.825 Base-Backbone interact. energy: 0.474 local terms energy: -165.923086 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 1.216 (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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -472.503312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.503312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.167484 (E_RNA) where: Base-Base interactions energy: -325.847 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.045 local terms energy: -153.275243 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -422.132366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.132366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462282 (E_RNA) where: Base-Base interactions energy: -295.710 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.431 local terms energy: -126.321912 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -32.749 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -405.440910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.450590 (E_RNA) where: Base-Base interactions energy: -273.633 where: short stacking energy: -103.560 Base-Backbone interact. energy: -1.025 local terms energy: -131.792809 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -568.299367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811351 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.594 local terms energy: -176.692227 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -556.963375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710259 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.875 local terms energy: -170.792549 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.584694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.584694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100727 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.007 local terms energy: -176.462703 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -52.129 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -537.480657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045827 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.967 local terms energy: -178.768252 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 2.565 (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: 39 Temperature: 1.100000 Total energy: -527.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164802 (E_RNA) where: Base-Base interactions energy: -348.510 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.300 local terms energy: -179.354427 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -52.293 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -518.859652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.859652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242171 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.079 local terms energy: -160.048154 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.672136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029936 (E_RNA) where: Base-Base interactions energy: -351.481 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.251 local terms energy: -155.297747 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.388 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -469.686713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219719 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.834 local terms energy: -143.397281 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -46.369 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -463.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302023 (E_RNA) where: Base-Base interactions energy: -314.357 where: short stacking energy: -139.485 Base-Backbone interact. energy: -1.154 local terms energy: -153.790867 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 5.388 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -400.567073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.567073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.877667 (E_RNA) where: Base-Base interactions energy: -273.034 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.401 local terms energy: -127.442201 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 1.311 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -572.839044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769963 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.208 local terms energy: -190.979087 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -559.354059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936630 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.486 local terms energy: -176.610968 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657323 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -155.115 Base-Backbone interact. energy: 0.263 local terms energy: -170.047439 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -520.862045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510496 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.150 local terms energy: -165.304076 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -49.409 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -541.903352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904446 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.007 local terms energy: -183.467546 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 2.001 (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: 40 Temperature: 1.150000 Total energy: -523.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.356572 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -154.366 Base-Backbone interact. energy: 0.614 local terms energy: -166.345829 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -489.869890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.869890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268522 (E_RNA) where: Base-Base interactions energy: -344.826 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.140 local terms energy: -145.302705 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.287 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -477.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672264 (E_RNA) where: Base-Base interactions energy: -329.454 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.169 local terms energy: -149.048792 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -442.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717845 (E_RNA) where: Base-Base interactions energy: -300.420 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.273 local terms energy: -143.024350 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -377.968370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.306821 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -103.260 Base-Backbone interact. energy: 1.516 local terms energy: -133.650326 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 4.338 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -568.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899154 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -164.573 Base-Backbone interact. energy: -1.079 local terms energy: -187.551503 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -554.243761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625717 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.214 local terms energy: -173.379281 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -540.653075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.360659 (E_RNA) where: Base-Base interactions energy: -364.262 where: short stacking energy: -156.506 Base-Backbone interact. energy: 0.303 local terms energy: -182.401301 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -538.808265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818555 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.015 local terms energy: -166.072418 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.145 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -514.684648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.684648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295661 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.439 local terms energy: -158.678267 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.611 (S_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: 41 Temperature: 1.150000 Total energy: -521.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921006 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.300 local terms energy: -161.948003 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -500.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455451 (E_RNA) where: Base-Base interactions energy: -342.264 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.453 local terms energy: -158.737796 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -437.817701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.817701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.127530 (E_RNA) where: Base-Base interactions energy: -285.218 where: short stacking energy: -102.949 Base-Backbone interact. energy: 0.535 local terms energy: -153.444819 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -437.547225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.547225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.410412 (E_RNA) where: Base-Base interactions energy: -307.005 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.112 local terms energy: -131.293538 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -399.569123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.569123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.471356 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -110.656 Base-Backbone interact. energy: 5.545 local terms energy: -136.929114 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -576.408977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877539 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.025 local terms energy: -171.940271 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -567.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836945 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.468 local terms energy: -189.244256 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -60.175 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: 42 Temperature: 1.000000 Total energy: -540.469789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142229 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -161.872 Base-Backbone interact. energy: 1.535 local terms energy: -167.004433 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -540.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924936 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.011 local terms energy: -169.913751 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -532.594571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822839 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.034 local terms energy: -166.695737 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.977 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: 42 Temperature: 1.150000 Total energy: -519.068621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.068621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952016 (E_RNA) where: Base-Base interactions energy: -357.622 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.143 local terms energy: -162.187398 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -500.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.371568 (E_RNA) where: Base-Base interactions energy: -342.930 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.749 local terms energy: -158.692760 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -439.099976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.099976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508654 (E_RNA) where: Base-Base interactions energy: -285.718 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.204 local terms energy: -153.586047 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -462.098325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.098325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.900643 (E_RNA) where: Base-Base interactions energy: -309.907 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.186 local terms energy: -152.807290 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -375.421502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.421502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.571670 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.515 local terms energy: -126.754262 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 4.150 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -562.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982634 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.023 local terms energy: -193.169200 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -51.512 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -550.886934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092707 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -163.613 Base-Backbone interact. energy: -1.109 local terms energy: -170.212086 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 1.206 (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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -540.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647108 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.023 local terms energy: -174.113880 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.244222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943599 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.236 local terms energy: -181.520368 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -521.832941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445617 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -150.186 Base-Backbone interact. energy: 0.499 local terms energy: -160.486854 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 1.613 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -523.292287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392294 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.449 local terms energy: -163.492575 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -52.596 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -516.644942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.644942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475145 (E_RNA) where: Base-Base interactions energy: -347.419 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.955 local terms energy: -169.101801 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.858 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -457.766888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536277 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -137.311 Base-Backbone interact. energy: 0.543 local terms energy: -142.792261 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -415.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464677 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -113.668 Base-Backbone interact. energy: -1.202 local terms energy: -130.456449 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -382.907872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.907872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.693614 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -111.164 Base-Backbone interact. energy: -1.480 local terms energy: -122.169339 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -577.371288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517853 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.821 local terms energy: -186.594696 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -55.457 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -557.579213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058384 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -158.430 Base-Backbone interact. energy: 0.181 local terms energy: -184.976417 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -536.421474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.421474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230809 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.026 local terms energy: -167.837129 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -521.803635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723191 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.489 local terms energy: -168.134110 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.057055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274414 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.333 local terms energy: -162.331155 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -49.364 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -539.498868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517090 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.658 local terms energy: -168.995273 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -480.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.657677 (E_RNA) where: Base-Base interactions energy: -333.356 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.130 local terms energy: -148.171706 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -491.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243436 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.094 local terms energy: -158.068564 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -403.173513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.173513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231192 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.049 local terms energy: -124.991102 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -393.323637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.982552 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -96.327 Base-Backbone interact. energy: -1.216 local terms energy: -132.443129 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -577.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031240 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.013 local terms energy: -185.556532 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -53.639 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -567.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017850 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.269 local terms energy: -176.482889 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -547.233355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134946 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -160.566 Base-Backbone interact. energy: -1.185 local terms energy: -184.733265 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.601 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -536.220001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665040 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.071 local terms energy: -168.701264 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -512.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855964 (E_RNA) where: Base-Base interactions energy: -349.204 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.011 local terms energy: -164.641046 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.873139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914786 (E_RNA) where: Base-Base interactions energy: -349.282 where: short stacking energy: -140.743 Base-Backbone interact. energy: 0.127 local terms energy: -167.758961 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -490.496033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817807 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.243 local terms energy: -161.245931 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -504.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290252 (E_RNA) where: Base-Base interactions energy: -350.840 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.120 local terms energy: -154.329960 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -425.158682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967955 (E_RNA) where: Base-Base interactions energy: -295.902 where: short stacking energy: -120.340 Base-Backbone interact. energy: 2.468 local terms energy: -132.533630 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -414.091065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.091065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.237350 (E_RNA) where: Base-Base interactions energy: -285.114 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.140 local terms energy: -129.984305 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -565.738971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656382 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -165.577 Base-Backbone interact. energy: -1.231 local terms energy: -183.743474 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -52.939 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.740701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541113 (E_RNA) where: Base-Base interactions energy: -377.262 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.344 local terms energy: -183.935560 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -564.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865107 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.543 local terms energy: -179.875934 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -537.670324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076830 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.938 local terms energy: -168.244425 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.488 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.452944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198054 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -153.281 Base-Backbone interact. energy: -1.713 local terms energy: -180.885516 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 1.745 (S_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: 46 Temperature: 1.150000 Total energy: -503.995749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598325 (E_RNA) where: Base-Base interactions energy: -345.637 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.005 local terms energy: -159.955690 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 1.603 (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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -504.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415891 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.013 local terms energy: -164.208141 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -504.969878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.793049 (E_RNA) where: Base-Base interactions energy: -337.712 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.066 local terms energy: -168.015225 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -480.932632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.932632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.650376 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.022 local terms energy: -156.118511 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 1.718 (S_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: 46 Temperature: 1.350000 Total energy: -415.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.461478 (E_RNA) where: Base-Base interactions energy: -278.282 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.279 local terms energy: -138.900441 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -566.008311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035954 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.810 local terms energy: -173.699370 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -572.519674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720614 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.237 local terms energy: -186.679197 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -53.071 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -551.545989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424279 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.008 local terms energy: -174.757306 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -530.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814546 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.714 local terms energy: -156.024241 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.236 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -527.842144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.842144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736419 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.050 local terms energy: -167.086233 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -511.369799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186022 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -142.682 Base-Backbone interact. energy: 2.422 local terms energy: -154.749941 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.198 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -493.616119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.616119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073940 (E_RNA) where: Base-Base interactions energy: -337.495 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.046 local terms energy: -157.532623 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.458 (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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -479.432319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.432319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.978672 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.289 local terms energy: -138.805228 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -454.125986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.125986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.412991 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -133.026 Base-Backbone interact. energy: 0.825 local terms energy: -129.436209 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -421.287172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.287172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.188192 (E_RNA) where: Base-Base interactions energy: -293.979 where: short stacking energy: -119.824 Base-Backbone interact. energy: 0.408 local terms energy: -128.617413 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -578.367745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530113 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.127 local terms energy: -172.991888 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -571.240001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729064 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -171.611 Base-Backbone interact. energy: 0.549 local terms energy: -184.317054 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -56.004 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -559.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503998 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.195 local terms energy: -181.190323 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 2.043 (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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.924243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815386 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.304 local terms energy: -167.390491 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -53.923 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -528.788179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463613 (E_RNA) where: Base-Base interactions energy: -356.561 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.040 local terms energy: -173.862783 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -517.562153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370787 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.662 local terms energy: -173.180590 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -461.151192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.151192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.438650 (E_RNA) where: Base-Base interactions energy: -305.161 where: short stacking energy: -126.927 Base-Backbone interact. energy: -1.188 local terms energy: -156.089762 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -488.212069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721510 (E_RNA) where: Base-Base interactions energy: -330.654 where: short stacking energy: -131.837 Base-Backbone interact. energy: -0.096 local terms energy: -157.971041 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -41.963 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -422.907570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.997716 (E_RNA) where: Base-Base interactions energy: -279.402 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.176 local terms energy: -148.419812 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -420.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.490352 (E_RNA) where: Base-Base interactions energy: -291.124 where: short stacking energy: -112.754 Base-Backbone interact. energy: 1.063 local terms energy: -131.429604 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.029 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -567.347826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674047 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.488 local terms energy: -187.952173 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -558.850013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001772 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.158 local terms energy: -181.385254 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -541.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364901 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.852 local terms energy: -168.316989 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 2.023 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -549.836900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751718 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.130 local terms energy: -181.257134 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -484.644561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087407 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -146.083 Base-Backbone interact. energy: 2.307 local terms energy: -156.811267 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.626653 (E_RNA) where: Base-Base interactions energy: -362.470 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.681 local terms energy: -154.475048 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -517.566115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.566115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510620 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.550 local terms energy: -165.569085 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -426.466199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.466199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694810 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.165 local terms energy: -147.462760 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -476.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.109412 (E_RNA) where: Base-Base interactions energy: -334.715 where: short stacking energy: -134.602 Base-Backbone interact. energy: 0.141 local terms energy: -142.535789 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -40.779 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -428.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.015640 (E_RNA) where: Base-Base interactions energy: -294.185 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.149 local terms energy: -135.681080 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -574.604923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527159 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -166.809 Base-Backbone interact. energy: 0.400 local terms energy: -190.293841 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -562.341556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357152 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.169 local terms energy: -177.432183 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -552.971823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718655 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.108 local terms energy: -177.748546 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -549.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755754 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.131 local terms energy: -180.835366 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -517.751287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923548 (E_RNA) where: Base-Base interactions energy: -363.372 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.226 local terms energy: -157.778126 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 2.172 (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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -478.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021878 (E_RNA) where: Base-Base interactions energy: -323.436 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.048 local terms energy: -155.538332 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -510.633453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.633453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851408 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.118 local terms energy: -165.516616 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -433.272159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.272159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482553 (E_RNA) where: Base-Base interactions energy: -297.577 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.198 local terms energy: -140.707637 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -484.927154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.927154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558270 (E_RNA) where: Base-Base interactions energy: -334.481 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.083 local terms energy: -150.994378 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.623 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -444.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579362 (E_RNA) where: Base-Base interactions energy: -303.301 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.175 local terms energy: -147.103313 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 5.704 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -576.676676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918901 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.589 local terms energy: -202.548135 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -56.102 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -569.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667814 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.076 local terms energy: -180.281717 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.245991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952213 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -163.996 Base-Backbone interact. energy: 1.395 local terms energy: -176.526345 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -54.904 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -536.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465015 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.029 local terms energy: -177.130132 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -522.876117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174744 (E_RNA) where: Base-Base interactions energy: -346.077 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.046 local terms energy: -183.052166 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 6.299 (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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -520.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908754 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -161.560 Base-Backbone interact. energy: 2.351 local terms energy: -152.782815 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -502.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823268 (E_RNA) where: Base-Base interactions energy: -346.436 where: short stacking energy: -141.763 Base-Backbone interact. energy: 0.126 local terms energy: -158.513535 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -475.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.025217 (E_RNA) where: Base-Base interactions energy: -331.751 where: short stacking energy: -145.833 Base-Backbone interact. energy: 2.149 local terms energy: -147.422645 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -410.850446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.915453 (E_RNA) where: Base-Base interactions energy: -278.545 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.222 local terms energy: -137.148963 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 5.065 (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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -427.833258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.833258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.154614 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -118.097 Base-Backbone interact. energy: 0.640 local terms energy: -133.087169 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -562.365026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172470 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.006 local terms energy: -176.105518 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -568.350871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354839 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.007 local terms energy: -179.170742 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -542.470849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675762 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.228 local terms energy: -180.057267 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -53.551 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: 52 Temperature: 1.050000 Total energy: -534.543501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430469 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -156.427 Base-Backbone interact. energy: 0.705 local terms energy: -175.297137 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -528.565127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475214 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.010 local terms energy: -164.925440 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -513.646315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.646315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972160 (E_RNA) where: Base-Base interactions energy: -349.726 where: short stacking energy: -150.210 Base-Backbone interact. energy: 1.044 local terms energy: -170.289747 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 5.326 (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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -489.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033677 (E_RNA) where: Base-Base interactions energy: -341.442 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.948 local terms energy: -148.644493 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -473.958172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.837753 (E_RNA) where: Base-Base interactions energy: -319.799 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.125 local terms energy: -155.163953 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -456.768032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.782586 (E_RNA) where: Base-Base interactions energy: -310.648 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.171 local terms energy: -147.963707 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -392.826895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.826895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060941 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -104.854 Base-Backbone interact. energy: 2.857 local terms energy: -139.051613 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 4.234 (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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -568.678198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638931 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -169.599 Base-Backbone interact. energy: 0.574 local terms energy: -181.349874 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -556.875925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830749 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.264 local terms energy: -173.436190 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.690058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476761 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -173.073 Base-Backbone interact. energy: -1.051 local terms energy: -173.698382 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -53.963 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -531.392617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917976 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.138 local terms energy: -164.291880 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.114 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -523.235379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.287197 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.846 local terms energy: -166.869212 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -519.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.527921 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -148.429 Base-Backbone interact. energy: 0.124 local terms energy: -159.366093 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 3.978 (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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -494.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.292281 (E_RNA) where: Base-Base interactions energy: -337.558 where: short stacking energy: -144.670 Base-Backbone interact. energy: -1.190 local terms energy: -159.543842 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -455.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575768 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -124.996 Base-Backbone interact. energy: 1.396 local terms energy: -146.673367 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 1.905 (S_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: 53 Temperature: 1.300000 Total energy: -458.588594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621332 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.012 local terms energy: -152.406042 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -387.999339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703287 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.667 local terms energy: -124.391458 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 3.704 (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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -563.683217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514812 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -163.800 Base-Backbone interact. energy: -1.573 local terms energy: -189.694677 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 1.832 (S_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: 54 Temperature: 0.950000 Total energy: -572.605824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043884 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.712 local terms energy: -180.800720 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -54.880 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -548.469467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525799 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -168.067 Base-Backbone interact. energy: -1.204 local terms energy: -164.650379 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -540.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.694290 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.211 local terms energy: -173.329153 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -45.998 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -532.548782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.548782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615036 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.062 local terms energy: -175.132614 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 5.066 (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: 54 Temperature: 1.150000 Total energy: -514.812917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.402707 (E_RNA) where: Base-Base interactions energy: -352.481 where: short stacking energy: -148.924 Base-Backbone interact. energy: -1.877 local terms energy: -161.043878 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.586 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -502.254279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.718242 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.035 local terms energy: -146.482394 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -485.871195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845979 (E_RNA) where: Base-Base interactions energy: -333.935 where: short stacking energy: -146.855 Base-Backbone interact. energy: 0.131 local terms energy: -155.042255 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 2.975 (S_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: 54 Temperature: 1.300000 Total energy: -433.397459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.397459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.919183 (E_RNA) where: Base-Base interactions energy: -291.213 where: short stacking energy: -108.559 Base-Backbone interact. energy: 2.276 local terms energy: -145.982375 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 1.522 (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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -454.918050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.033084 (E_RNA) where: Base-Base interactions energy: -296.095 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.046 local terms energy: -159.891983 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -566.546328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893167 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.394 local terms energy: -190.214894 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -560.813368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477828 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.114 local terms energy: -178.731349 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.350 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575688 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -166.440 Base-Backbone interact. energy: -1.145 local terms energy: -174.671446 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.372 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -536.814437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296787 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.009 local terms energy: -170.335659 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -539.688360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.688360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586549 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.359 local terms energy: -176.738708 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -510.756511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.756511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514076 (E_RNA) where: Base-Base interactions energy: -344.657 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.535 local terms energy: -168.322157 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.028913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577580 (E_RNA) where: Base-Base interactions energy: -350.626 where: short stacking energy: -141.766 Base-Backbone interact. energy: 1.715 local terms energy: -165.665908 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -46.916 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -491.890025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601251 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.050 local terms energy: -149.712661 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -45.772 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -451.379000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.379000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829098 (E_RNA) where: Base-Base interactions energy: -311.904 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.796 local terms energy: -140.128723 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -444.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.994253 (E_RNA) where: Base-Base interactions energy: -298.609 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.316 local terms energy: -146.069366 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -557.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988649 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.620 local terms energy: -177.515578 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -551.019960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166795 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.085 local terms energy: -180.908913 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -541.354391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833113 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.007 local terms energy: -187.020643 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -529.952044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933130 (E_RNA) where: Base-Base interactions energy: -361.236 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.597 local terms energy: -169.099839 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -523.073331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104848 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -143.627 Base-Backbone interact. energy: 0.456 local terms energy: -163.564744 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -518.318539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.318539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.921756 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -152.057 Base-Backbone interact. energy: 0.014 local terms energy: -156.461395 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.166 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -504.075457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.075457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194993 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -144.471 Base-Backbone interact. energy: 1.034 local terms energy: -162.780080 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -501.840309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104707 (E_RNA) where: Base-Base interactions energy: -338.635 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.012 local terms energy: -164.458459 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -455.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235474 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -121.202 Base-Backbone interact. energy: 1.609 local terms energy: -150.232237 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -429.678482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.678482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.959425 (E_RNA) where: Base-Base interactions energy: -292.703 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.041 local terms energy: -144.215367 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -556.055448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053676 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.852 local terms energy: -176.195569 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -550.510356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.510356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495541 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.011 local terms energy: -176.037371 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -534.568708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872270 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.828 local terms energy: -167.228704 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -549.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814932 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -155.741 Base-Backbone interact. energy: -1.318 local terms energy: -172.205760 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -531.955347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.941876 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.083 local terms energy: -171.011501 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -518.192043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.094982 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.596 local terms energy: -168.113608 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.240822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.240822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477496 (E_RNA) where: Base-Base interactions energy: -360.994 where: short stacking energy: -143.966 Base-Backbone interact. energy: 3.186 local terms energy: -146.669407 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -502.306061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.306061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.629066 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.047 local terms energy: -159.847129 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -454.430200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.454752 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -118.626 Base-Backbone interact. energy: 0.626 local terms energy: -156.419589 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -445.037141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.037141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.966749 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.076 local terms energy: -134.268934 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -42.345 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -569.580262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775050 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.116 local terms energy: -183.108965 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -555.680039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036169 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.505 local terms energy: -167.425707 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -545.753897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528665 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.592 local terms energy: -186.903786 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 1.775 (S_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: 58 Temperature: 1.050000 Total energy: -540.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212163 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -157.980 Base-Backbone interact. energy: 0.275 local terms energy: -170.262451 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -530.910148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778098 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -149.507 Base-Backbone interact. energy: -2.779 local terms energy: -173.799167 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 1.868 (S_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: 58 Temperature: 1.150000 Total energy: -531.362811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210313 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -148.552 Base-Backbone interact. energy: -1.332 local terms energy: -169.407622 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -495.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722617 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.073 local terms energy: -162.271600 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -42.703 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -492.786492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.798479 (E_RNA) where: Base-Base interactions energy: -334.136 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.671 local terms energy: -159.991557 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -473.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.354306 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.448 local terms energy: -139.227214 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 3.171 (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: 58 Temperature: 1.350000 Total energy: -441.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520779 (E_RNA) where: Base-Base interactions energy: -296.612 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.239 local terms energy: -146.669385 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -562.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926351 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.008 local terms energy: -182.167703 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -567.883780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767028 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.656 local terms energy: -183.827721 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -551.804926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.804926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925349 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -166.941 Base-Backbone interact. energy: 0.049 local terms energy: -154.924082 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.713 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -529.293535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009121 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.031 local terms energy: -162.833621 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.911815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.911815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848339 (E_RNA) where: Base-Base interactions energy: -361.582 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.380 local terms energy: -159.886467 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -521.579354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.948112 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -151.974 Base-Backbone interact. energy: 1.533 local terms energy: -160.450116 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.464 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -506.280799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.924847 (E_RNA) where: Base-Base interactions energy: -347.004 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.171 local terms energy: -159.749715 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -496.642274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.642274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330959 (E_RNA) where: Base-Base interactions energy: -333.440 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.049 local terms energy: -163.841782 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -461.611489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.611489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486194 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.128 local terms energy: -130.003892 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -421.815854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.815854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.644056 (E_RNA) where: Base-Base interactions energy: -297.169 where: short stacking energy: -126.690 Base-Backbone interact. energy: 0.350 local terms energy: -125.824656 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -563.413073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953544 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -163.463 Base-Backbone interact. energy: 0.000 local terms energy: -175.864421 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 1.540 (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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -568.020487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226888 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.756 local terms energy: -172.590064 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 1.206 (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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -545.457724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849290 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -163.251 Base-Backbone interact. energy: -1.023 local terms energy: -170.552497 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.594 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -537.385279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997045 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -155.167 Base-Backbone interact. energy: -1.282 local terms energy: -171.286678 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -53.059 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -533.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532608 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.305 local terms energy: -167.265560 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -501.937121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549907 (E_RNA) where: Base-Base interactions energy: -342.621 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.037 local terms energy: -159.892333 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -490.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052171 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.065 local terms energy: -153.202930 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.154 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -503.535298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109758 (E_RNA) where: Base-Base interactions energy: -354.017 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.701 local terms energy: -149.391466 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -467.524827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.898302 (E_RNA) where: Base-Base interactions energy: -318.218 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.126 local terms energy: -150.554854 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -427.733845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.367861 (E_RNA) where: Base-Base interactions energy: -294.740 where: short stacking energy: -113.847 Base-Backbone interact. energy: -1.095 local terms energy: -134.533244 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -564.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400021 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.025 local terms energy: -183.519869 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -559.952037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.952037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003672 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -165.355 Base-Backbone interact. energy: -1.260 local terms energy: -179.409650 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -548.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768888 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.051 local terms energy: -177.313583 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -541.010159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751203 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.566 local terms energy: -183.535662 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -532.180616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.180616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590708 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.021 local terms energy: -162.991469 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -497.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.719714 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -142.818 Base-Backbone interact. energy: -1.083 local terms energy: -159.852542 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -51.346 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -503.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.917086 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.268 local terms energy: -160.476654 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -510.569377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109401 (E_RNA) where: Base-Base interactions energy: -352.624 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.295 local terms energy: -158.190193 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -466.145667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820642 (E_RNA) where: Base-Base interactions energy: -315.695 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.061 local terms energy: -151.064786 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -455.259982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.259982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305632 (E_RNA) where: Base-Base interactions energy: -324.317 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.108 local terms energy: -132.881233 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -576.847130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541941 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.036 local terms energy: -184.810552 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -558.026021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412911 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.487 local terms energy: -176.973646 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -547.041047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965740 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.114 local terms energy: -178.389176 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -542.249463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430804 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.928 local terms energy: -178.695818 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -519.134620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586291 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.866 local terms energy: -164.245147 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -508.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572314 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -142.973 Base-Backbone interact. energy: -1.058 local terms energy: -168.260675 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -472.520567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.520567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399085 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.027 local terms energy: -146.460647 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -44.345 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -491.080732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646022 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.013 local terms energy: -144.856004 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -435.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710056 (E_RNA) where: Base-Base interactions energy: -278.979 where: short stacking energy: -118.632 Base-Backbone interact. energy: -1.201 local terms energy: -158.530231 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 3.109 (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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -424.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.768908 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -118.973 Base-Backbone interact. energy: 0.629 local terms energy: -124.673993 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -37.879 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: 63 Temperature: 0.900000 Total energy: -570.314223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673665 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -169.690 Base-Backbone interact. energy: 0.149 local terms energy: -178.410729 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -568.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548909 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.631 local terms energy: -172.239478 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.215 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -542.969623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278873 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.731 local terms energy: -165.190556 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -54.554 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -540.298578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570391 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.472 local terms energy: -179.644967 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 2.272 (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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.114378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852259 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.058 local terms energy: -161.072050 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -45.204 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -528.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972117 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -155.836 Base-Backbone interact. energy: -1.445 local terms energy: -163.777595 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -488.631288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388695 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -135.821 Base-Backbone interact. energy: 0.370 local terms energy: -156.189004 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -43.239 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -437.755471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.755471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.965630 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.070 local terms energy: -136.063733 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -457.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846444 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -121.283 Base-Backbone interact. energy: 0.866 local terms energy: -145.583121 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -427.203792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.203792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.236234 (E_RNA) where: Base-Base interactions energy: -296.135 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.944 local terms energy: -131.157397 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -585.859162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940444 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.002 local terms energy: -194.238198 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -566.134916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469552 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.759 local terms energy: -166.965621 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.031 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -547.934668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574208 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.457 local terms energy: -183.794138 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -528.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045783 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.278 local terms energy: -165.719216 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -520.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906685 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -161.474 Base-Backbone interact. energy: 1.999 local terms energy: -156.980069 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 1.273 (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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -529.596299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432479 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.043 local terms energy: -160.576595 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -471.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628788 (E_RNA) where: Base-Base interactions energy: -321.063 where: short stacking energy: -134.562 Base-Backbone interact. energy: 0.937 local terms energy: -152.503041 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -491.553762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.589287 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -140.969 Base-Backbone interact. energy: 0.030 local terms energy: -158.842102 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -45.880 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -491.980995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.714995 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.521 local terms energy: -165.242805 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 1.734 (S_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: -436.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.428154 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -120.667 Base-Backbone interact. energy: -1.763 local terms energy: -127.925483 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -36.814 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -572.837649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396361 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.451 local terms energy: -186.645128 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -561.343223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310519 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.312 local terms energy: -181.461466 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.837 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -548.910455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.512142 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -166.646 Base-Backbone interact. energy: -1.604 local terms energy: -172.783542 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -529.238642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678656 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.810 local terms energy: -156.889450 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -526.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041223 (E_RNA) where: Base-Base interactions energy: -361.298 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.026 local terms energy: -166.716945 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -482.432300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375468 (E_RNA) where: Base-Base interactions energy: -333.735 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.354 local terms energy: -150.286172 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -511.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.598662 (E_RNA) where: Base-Base interactions energy: -344.941 where: short stacking energy: -152.357 Base-Backbone interact. energy: -1.851 local terms energy: -167.807411 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -459.073068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.073068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.304711 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -123.070 Base-Backbone interact. energy: 0.123 local terms energy: -139.218972 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -496.493770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.252174 (E_RNA) where: Base-Base interactions energy: -334.367 where: short stacking energy: -137.284 Base-Backbone interact. energy: -1.511 local terms energy: -161.374421 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -469.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256220 (E_RNA) where: Base-Base interactions energy: -327.047 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.220 local terms energy: -142.988296 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -573.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924117 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.012 local terms energy: -187.938182 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -55.477 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -573.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146551 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.199 local terms energy: -188.617464 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -537.090037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.888820 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.701 local terms energy: -166.809006 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.718 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -527.076624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.076624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892710 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.801 local terms energy: -172.056810 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -524.233351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895285 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.061 local terms energy: -173.689106 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757600 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.052 local terms energy: -169.866553 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 2.438 (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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -518.752056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.752056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250316 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.001 local terms energy: -166.992936 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -48.627 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: 66 Temperature: 1.250000 Total energy: -446.642539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.642539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280123 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.758 local terms energy: -144.847540 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -494.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810440 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.496 local terms energy: -147.859932 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -45.849 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -437.382719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.382719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.429504 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.581 local terms energy: -144.052102 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -583.397890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764113 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -183.818 Base-Backbone interact. energy: -0.129 local terms energy: -185.776125 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -563.354476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067909 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.178 local terms energy: -180.870355 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -54.486 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -535.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159297 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.379 local terms energy: -164.290199 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -541.263872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523164 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.996 local terms energy: -170.649408 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 2.259 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -508.499440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772355 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.115 local terms energy: -150.603464 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -51.509 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -514.286177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969985 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -146.434 Base-Backbone interact. energy: 2.079 local terms energy: -163.763620 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -506.080000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276111 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.284 local terms energy: -163.598826 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -455.298839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269281 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -118.809 Base-Backbone interact. energy: -1.527 local terms energy: -139.441943 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -455.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089113 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.900 local terms energy: -131.368123 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -417.512574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.512574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.937815 (E_RNA) where: Base-Base interactions energy: -288.063 where: short stacking energy: -108.419 Base-Backbone interact. energy: 1.744 local terms energy: -135.618141 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -572.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329318 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.129 local terms energy: -185.422459 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -571.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610108 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.989 local terms energy: -185.112914 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -54.864 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -545.354400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943840 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.014 local terms energy: -172.452188 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -53.518 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -521.361634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.428939 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.065 local terms energy: -169.843344 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -519.448050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588988 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -146.908 Base-Backbone interact. energy: -0.979 local terms energy: -159.976580 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -513.925049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.925049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452512 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.119 local terms energy: -161.061941 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -514.162365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.162365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.977955 (E_RNA) where: Base-Base interactions energy: -350.850 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.898 local terms energy: -163.229710 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -49.739 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -442.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.997868 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -118.307 Base-Backbone interact. energy: -1.034 local terms energy: -131.716660 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -32.282 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: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -481.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503956 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.068 local terms energy: -151.183530 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -395.679024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.099766 (E_RNA) where: Base-Base interactions energy: -278.021 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.529 local terms energy: -120.549592 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 3.421 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -580.362982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758809 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.102 local terms energy: -183.567960 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 2.396 (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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -554.924686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190936 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.064 local terms energy: -179.905504 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -567.123675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872527 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -173.444 Base-Backbone interact. energy: -1.188 local terms energy: -183.353316 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -537.112467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959225 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.568 local terms energy: -169.600974 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -487.139940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.790773 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.225 local terms energy: -152.648596 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -504.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422121 (E_RNA) where: Base-Base interactions energy: -328.499 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.114 local terms energy: -176.808921 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -43.587 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -510.430034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447831 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -145.883 Base-Backbone interact. energy: -1.098 local terms energy: -162.682458 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 3.018 (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: 69 Temperature: 1.250000 Total energy: -489.049766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.325345 (E_RNA) where: Base-Base interactions energy: -327.198 where: short stacking energy: -143.105 Base-Backbone interact. energy: 0.438 local terms energy: -163.564665 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.809 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -449.364274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.364274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.220139 (E_RNA) where: Base-Base interactions energy: -299.739 where: short stacking energy: -123.956 Base-Backbone interact. energy: 0.666 local terms energy: -151.146959 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -42.333 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -403.514845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.697902 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -102.780 Base-Backbone interact. energy: 0.368 local terms energy: -116.130561 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -559.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428368 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.020 local terms energy: -171.408492 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -550.466928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944698 (E_RNA) where: Base-Base interactions energy: -376.667 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.512 local terms energy: -175.765435 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -553.163220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.163220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602435 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.352 local terms energy: -181.785901 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 1.439 (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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -529.357898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725479 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.145 local terms energy: -166.904984 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -528.545052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.545052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.933561 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.136 local terms energy: -165.074919 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -465.892509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447834 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.306 local terms energy: -144.652462 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -491.141460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274072 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -145.759 Base-Backbone interact. energy: 0.287 local terms energy: -152.419042 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -494.609070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869548 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.839 local terms energy: -151.537429 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -456.805985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.393145 (E_RNA) where: Base-Base interactions energy: -333.104 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.016 local terms energy: -125.273240 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.587 (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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -427.052348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.052348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740296 (E_RNA) where: Base-Base interactions energy: -293.043 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.586 local terms energy: -134.111960 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -573.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458257 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.202 local terms energy: -184.024080 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -554.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037355 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -164.132 Base-Backbone interact. energy: -1.117 local terms energy: -177.070582 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 1.666 (S_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: -529.489943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.741928 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.852 local terms energy: -169.064363 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -545.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922531 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -166.872 Base-Backbone interact. energy: -1.199 local terms energy: -160.665007 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -510.519720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679823 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.033 local terms energy: -160.396438 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -515.511950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.293619 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.084 local terms energy: -176.030648 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -453.652826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.389159 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.175 local terms energy: -148.276476 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -33.697 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: 71 Temperature: 1.250000 Total energy: -481.408980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.619231 (E_RNA) where: Base-Base interactions energy: -330.725 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.190 local terms energy: -151.704563 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -475.960262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966110 (E_RNA) where: Base-Base interactions energy: -342.893 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.767 local terms energy: -133.306363 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -43.740 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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.748395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.977053 (E_RNA) where: Base-Base interactions energy: -285.329 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.180 local terms energy: -142.468022 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 4.229 (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: 72 Temperature: 0.900000 Total energy: -568.358223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088971 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.180 local terms energy: -171.741458 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.503 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -546.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380491 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.732 local terms energy: -180.476371 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -550.884582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881326 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -154.842 Base-Backbone interact. energy: -1.736 local terms energy: -173.486456 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -541.333115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326168 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -150.349 Base-Backbone interact. energy: -1.043 local terms energy: -173.676395 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -520.603251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520367 (E_RNA) where: Base-Base interactions energy: -360.702 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.044 local terms energy: -160.774293 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.680 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -511.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318681 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.116 local terms energy: -165.000435 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -487.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913071 (E_RNA) where: Base-Base interactions energy: -326.065 where: short stacking energy: -131.031 Base-Backbone interact. energy: -1.336 local terms energy: -161.511323 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -465.546790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.077917 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -130.663 Base-Backbone interact. energy: -0.749 local terms energy: -145.830318 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -463.551488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972162 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.164 local terms energy: -130.946602 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -428.525672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.037995 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -110.180 Base-Backbone interact. energy: -1.132 local terms energy: -155.229060 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.512 (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: 73 Temperature: 0.900000 Total energy: -569.317806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670311 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -165.675 Base-Backbone interact. energy: -1.002 local terms energy: -194.613328 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -565.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669960 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.323 local terms energy: -180.399970 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -549.889761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773237 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.491 local terms energy: -176.321258 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -533.665353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154862 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.648 local terms energy: -167.774761 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -537.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541830 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.092 local terms energy: -173.580805 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -494.240574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932036 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -145.931 Base-Backbone interact. energy: 0.367 local terms energy: -152.002400 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.168 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -497.645244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366870 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.038 local terms energy: -155.985063 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -47.012 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -483.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552091 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.434 local terms energy: -162.184611 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -471.618587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.618587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207261 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -139.701 Base-Backbone interact. energy: 2.965 local terms energy: -145.732462 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -43.269 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -451.756216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.922755 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -134.670 Base-Backbone interact. energy: 3.566 local terms energy: -134.986407 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -569.397102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540689 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.124 local terms energy: -182.331236 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -561.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131883 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.594 local terms energy: -185.389656 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -564.395869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416056 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.278 local terms energy: -184.515593 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 2.020 (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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -536.716941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305412 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.954 local terms energy: -175.167025 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.984797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519214 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.258 local terms energy: -161.335509 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -518.405743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.238249 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.071 local terms energy: -157.426320 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -508.358970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.358970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052909 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.007 local terms energy: -166.749016 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -486.080028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412794 (E_RNA) where: Base-Base interactions energy: -319.265 where: short stacking energy: -136.966 Base-Backbone interact. energy: -1.263 local terms energy: -166.884652 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.336859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.336859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.425343 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.321 local terms energy: -141.652171 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 3.088 (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: 74 Temperature: 1.350000 Total energy: -430.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818526 (E_RNA) where: Base-Base interactions energy: -298.589 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.916 local terms energy: -131.313630 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -577.430861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090665 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.716 local terms energy: -178.356407 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -558.143778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236073 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -157.363 Base-Backbone interact. energy: -1.092 local terms energy: -174.549144 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 2.092 (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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -545.693287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328138 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -161.173 Base-Backbone interact. energy: 1.242 local terms energy: -173.035184 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.792 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -532.475535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.487184 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.510 local terms energy: -165.889520 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -516.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238281 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -155.863 Base-Backbone interact. energy: -1.046 local terms energy: -158.479215 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 1.680 (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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.573925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783657 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -155.729 Base-Backbone interact. energy: -1.138 local terms energy: -169.408556 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -517.972052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.972052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.022139 (E_RNA) where: Base-Base interactions energy: -348.516 where: short stacking energy: -145.380 Base-Backbone interact. energy: -1.175 local terms energy: -171.330652 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -484.718572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.416756 (E_RNA) where: Base-Base interactions energy: -336.630 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.069 local terms energy: -149.717802 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 1.698 (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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -461.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.596599 (E_RNA) where: Base-Base interactions energy: -308.838 where: short stacking energy: -125.947 Base-Backbone interact. energy: 2.782 local terms energy: -156.539748 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.300 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -433.266962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.266962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.130029 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.159 local terms energy: -156.126225 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -568.301908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367909 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.011 local terms energy: -183.507826 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -567.651882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629775 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.236 local terms energy: -177.520753 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 1.978 (S_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: 76 Temperature: 1.000000 Total energy: -546.147307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463569 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -157.142 Base-Backbone interact. energy: 0.141 local terms energy: -184.378500 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -544.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941082 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -156.369 Base-Backbone interact. energy: -1.466 local terms energy: -173.655396 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -529.192855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240141 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.040 local terms energy: -175.021682 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -507.580602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537762 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.069 local terms energy: -148.175952 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -495.108000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.108000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734479 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.763 local terms energy: -159.011584 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 1.626 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -499.026154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220062 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.738 local terms energy: -168.619922 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -504.967508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715954 (E_RNA) where: Base-Base interactions energy: -345.972 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.032 local terms energy: -159.711393 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -52.250 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -410.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.349754 (E_RNA) where: Base-Base interactions energy: -284.243 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.180 local terms energy: -128.927152 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.867 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -565.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487657 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.053 local terms energy: -190.956461 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.139 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: 77 Temperature: 0.950000 Total energy: -555.285648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644105 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.340 local terms energy: -175.208611 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.088 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -544.897274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051165 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.899 local terms energy: -180.049641 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -545.000650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028378 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.258 local terms energy: -176.085278 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -519.078390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102213 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.207 local terms energy: -164.522164 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -510.893536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755497 (E_RNA) where: Base-Base interactions energy: -339.877 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.014 local terms energy: -171.864711 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.670 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -486.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602339 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.061 local terms energy: -160.169677 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 2.430 (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: 77 Temperature: 1.250000 Total energy: -502.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110045 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.237 local terms energy: -161.540319 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -471.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559526 (E_RNA) where: Base-Base interactions energy: -320.108 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.498 local terms energy: -151.953015 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -410.377792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.288041 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.589 local terms energy: -132.941901 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -577.534880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270456 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.401 local terms energy: -185.613919 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -558.492668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.947940 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -169.161 Base-Backbone interact. energy: -1.844 local terms energy: -169.795173 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.937 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: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -560.046732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949331 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -165.100 Base-Backbone interact. energy: -1.376 local terms energy: -184.715535 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.903 (S_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: -548.590207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212483 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.193 local terms energy: -180.924526 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -55.829 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -512.284738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.912686 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.808 local terms energy: -169.258289 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -47.987 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -513.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785461 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -154.389 Base-Backbone interact. energy: -1.009 local terms energy: -154.595570 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -503.881095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094920 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.005 local terms energy: -150.654876 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -495.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068628 (E_RNA) where: Base-Base interactions energy: -332.732 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.283 local terms energy: -165.053955 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 2.398 (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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.634691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.763895 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.611 local terms energy: -157.461435 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -405.337632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.337632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.744253 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.059 local terms energy: -124.999147 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -575.074248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.472722 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.529 local terms energy: -187.658297 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -553.039574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795718 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -166.481 Base-Backbone interact. energy: 0.480 local terms energy: -174.948486 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -536.040307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815905 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -151.741 Base-Backbone interact. energy: -1.115 local terms energy: -170.821719 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -529.904203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.130567 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.812 local terms energy: -176.588225 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -523.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268184 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.012 local terms energy: -166.568529 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -46.007 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -479.818863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.275985 (E_RNA) where: Base-Base interactions energy: -331.528 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.636 local terms energy: -148.111277 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -482.118919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693505 (E_RNA) where: Base-Base interactions energy: -330.339 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.575 local terms energy: -151.780198 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -46.774 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -447.621433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659364 (E_RNA) where: Base-Base interactions energy: -302.122 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.670 local terms energy: -145.867165 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -477.071762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.071762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020503 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.022 local terms energy: -147.633786 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.949 (S_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: 79 Temperature: 1.350000 Total energy: -396.100994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.100994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.454304 (E_RNA) where: Base-Base interactions energy: -265.665 where: short stacking energy: -111.869 Base-Backbone interact. energy: 0.109 local terms energy: -134.898582 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -569.029282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339183 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.214 local terms energy: -180.818784 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -54.241 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: 80 Temperature: 0.950000 Total energy: -561.649867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853292 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.148 local terms energy: -179.092664 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -564.072647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227220 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.016 local terms energy: -173.420362 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.065657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255453 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.274 local terms energy: -173.354219 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -522.717811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.717811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.417538 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.270 local terms energy: -165.919231 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -480.963096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.963096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506494 (E_RNA) where: Base-Base interactions energy: -326.523 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.939 local terms energy: -156.044593 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -459.907130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.907130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.425188 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.659 local terms energy: -153.281595 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -458.966974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552996 (E_RNA) where: Base-Base interactions energy: -311.186 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.724 local terms energy: -148.643531 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -439.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.626389 (E_RNA) where: Base-Base interactions energy: -295.701 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.170 local terms energy: -145.755201 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -428.787201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.787201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.866280 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.128 local terms energy: -136.291758 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -584.604928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135359 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -179.723 Base-Backbone interact. energy: 0.650 local terms energy: -180.224133 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -52.799 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -561.304779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886121 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.229 local terms energy: -169.606115 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -545.748622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267911 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.004 local terms energy: -174.675616 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -55.243 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -540.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012191 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.073 local terms energy: -177.344920 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -521.201889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.201889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828470 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.277 local terms energy: -150.613537 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 1.627 (S_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: 81 Temperature: 1.150000 Total energy: -508.448761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352526 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.383 local terms energy: -155.096912 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -461.983078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.121627 (E_RNA) where: Base-Base interactions energy: -311.121 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.107 local terms energy: -151.892808 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.139 (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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -454.002797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.002797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382343 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -128.101 Base-Backbone interact. energy: 2.658 local terms energy: -141.264252 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 6.380 (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: 81 Temperature: 1.300000 Total energy: -434.780247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.780247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.125507 (E_RNA) where: Base-Base interactions energy: -288.597 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.112 local terms energy: -147.416616 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -443.482542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.482542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088043 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.934 local terms energy: -148.767174 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -574.660878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064594 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.006 local terms energy: -182.242104 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -572.847690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068270 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.379 local terms energy: -185.196624 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -552.997829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438463 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.101 local terms energy: -167.154493 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -535.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058094 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.292 local terms energy: -173.990467 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 3.216 (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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -518.723909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.723909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846049 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.157 local terms energy: -175.352766 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -506.918391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117935 (E_RNA) where: Base-Base interactions energy: -346.544 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.088 local terms energy: -163.485814 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -500.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102617 (E_RNA) where: Base-Base interactions energy: -351.621 where: short stacking energy: -147.932 Base-Backbone interact. energy: 4.108 local terms energy: -154.589121 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -450.021250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.021250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.796201 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.032 local terms energy: -144.979301 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -471.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354340 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.036 local terms energy: -140.666733 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -402.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731602 (E_RNA) where: Base-Base interactions energy: -269.109 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.244 local terms energy: -135.378889 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -577.730585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326889 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.103 local terms energy: -186.387445 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -57.711 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -557.622610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268294 (E_RNA) where: Base-Base interactions energy: -384.528 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.873 local terms energy: -173.867233 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -556.190436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843615 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.085 local terms energy: -170.888383 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.106 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -535.856886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994116 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.419 local terms energy: -179.457976 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -531.950022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.950022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.226037 (E_RNA) where: Base-Base interactions energy: -371.649 where: short stacking energy: -156.071 Base-Backbone interact. energy: 1.117 local terms energy: -162.693918 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.771 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -501.521630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.187285 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.111 local terms energy: -146.921160 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -503.183912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.533397 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.572 local terms energy: -148.931617 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 3.349 (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: 83 Temperature: 1.250000 Total energy: -454.355885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.355885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.078410 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.317 local terms energy: -148.714809 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -481.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.016305 (E_RNA) where: Base-Base interactions energy: -333.291 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.141 local terms energy: -149.584035 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -402.198289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.198289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.248455 (E_RNA) where: Base-Base interactions energy: -277.375 where: short stacking energy: -110.274 Base-Backbone interact. energy: -1.415 local terms energy: -124.458892 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -565.856539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958838 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.909 local terms energy: -187.227865 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -564.172058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919076 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -167.178 Base-Backbone interact. energy: -1.102 local terms energy: -181.568810 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -54.477 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -555.590860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018642 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.742 local terms energy: -172.014753 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -527.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832634 (E_RNA) where: Base-Base interactions energy: -365.232 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.097 local terms energy: -163.503019 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -46.787 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -502.033901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822546 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.313 local terms energy: -160.419422 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -521.906599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781124 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.296 local terms energy: -159.662196 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -479.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.596509 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -126.211 Base-Backbone interact. energy: -0.406 local terms energy: -138.853495 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -484.158976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.272162 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.098 local terms energy: -161.302614 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.844975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.844975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.946439 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.426 local terms energy: -155.271766 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -405.862113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.862113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025750 (E_RNA) where: Base-Base interactions energy: -269.835 where: short stacking energy: -117.578 Base-Backbone interact. energy: 0.800 local terms energy: -137.990902 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -36.258 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -564.818461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802099 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.843 local terms energy: -179.712908 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545114 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.297 local terms energy: -178.857611 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -548.802738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611837 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -165.854 Base-Backbone interact. energy: 0.761 local terms energy: -181.380572 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.709238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372394 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.725 local terms energy: -166.555750 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -530.122996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293442 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.031 local terms energy: -175.211783 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -495.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077701 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.321 local terms energy: -159.653020 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -495.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547702 (E_RNA) where: Base-Base interactions energy: -338.435 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.476 local terms energy: -157.637109 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -481.078078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.059441 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -148.582 Base-Backbone interact. energy: 0.718 local terms energy: -152.349619 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -443.839373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484478 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.292 local terms energy: -135.123410 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -435.196196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149675 (E_RNA) where: Base-Base interactions energy: -296.449 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.495 local terms energy: -139.205351 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -568.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118632 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -165.189 Base-Backbone interact. energy: -1.112 local terms energy: -191.022460 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -559.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329532 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.125 local terms energy: -182.597929 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -54.357 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -553.723914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.723914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634396 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -170.978 Base-Backbone interact. energy: -1.713 local terms energy: -177.399807 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -530.659639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363644 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.609 local terms energy: -173.028021 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -537.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769079 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.860 local terms energy: -172.611821 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -512.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.153078 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.125 local terms energy: -168.617441 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.841326 (E_RNA) where: Base-Base interactions energy: -352.709 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.911 local terms energy: -159.221121 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -481.233308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.019995 (E_RNA) where: Base-Base interactions energy: -318.952 where: short stacking energy: -122.745 Base-Backbone interact. energy: -1.004 local terms energy: -163.064548 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -484.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.831897 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.024 local terms energy: -147.750997 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -400.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.749549 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -111.792 Base-Backbone interact. energy: 0.291 local terms energy: -130.985842 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 3.646 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -550.953784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664447 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.127 local terms energy: -180.108575 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -553.651488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839905 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.435 local terms energy: -179.235973 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -55.780 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: 87 Temperature: 1.000000 Total energy: -568.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766376 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.154 local terms energy: -188.819949 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -540.806691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877968 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.345 local terms energy: -168.153535 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -526.842625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.842625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.160113 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -149.512 Base-Backbone interact. energy: 1.349 local terms energy: -169.026865 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -509.458459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.458459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.588737 (E_RNA) where: Base-Base interactions energy: -354.079 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.266 local terms energy: -158.244311 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -501.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930559 (E_RNA) where: Base-Base interactions energy: -351.304 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.770 local terms energy: -150.856088 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -455.235556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.235556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.258962 (E_RNA) where: Base-Base interactions energy: -316.341 where: short stacking energy: -111.871 Base-Backbone interact. energy: -1.247 local terms energy: -138.670890 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -478.311011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.311011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.893842 (E_RNA) where: Base-Base interactions energy: -317.751 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.055 local terms energy: -162.087690 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -397.463431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060182 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -114.358 Base-Backbone interact. energy: 1.805 local terms energy: -131.120789 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -581.212205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899081 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.015 local terms energy: -191.207116 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -57.160 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -555.708910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757234 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.391 local terms energy: -185.327074 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 2.048 (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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -556.316124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437463 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.005 local terms energy: -175.817353 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -52.507 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -561.247510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937896 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -167.181 Base-Backbone interact. energy: -1.026 local terms energy: -178.346226 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -56.958 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -523.107189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.107189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380299 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.231 local terms energy: -172.398990 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.334 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -519.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720824 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.008 local terms energy: -170.142111 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -488.636448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.636448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.536832 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.201 local terms energy: -156.289355 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -488.764422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778457 (E_RNA) where: Base-Base interactions energy: -334.479 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.021 local terms energy: -155.278695 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -481.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539128 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.380 local terms energy: -155.058511 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -403.282650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.282650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.334181 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -100.109 Base-Backbone interact. energy: -0.311 local terms energy: -136.491003 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -574.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882384 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.004 local terms energy: -183.940359 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -58.227 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -560.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227103 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.594 local terms energy: -184.955386 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -546.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734535 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -155.889 Base-Backbone interact. energy: 0.039 local terms energy: -182.894871 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -542.121130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069039 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.006 local terms energy: -170.084540 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -516.556346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.939459 (E_RNA) where: Base-Base interactions energy: -351.853 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.548 local terms energy: -165.538960 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -44.501 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -512.362100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.521358 (E_RNA) where: Base-Base interactions energy: -358.862 where: short stacking energy: -145.185 Base-Backbone interact. energy: 0.150 local terms energy: -154.809448 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -486.348162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879240 (E_RNA) where: Base-Base interactions energy: -333.139 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.495 local terms energy: -154.245137 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -489.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159144 (E_RNA) where: Base-Base interactions energy: -330.234 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.969 local terms energy: -159.956512 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -463.811528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.811528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649859 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.028 local terms energy: -139.366765 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -45.137 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -429.181249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.277583 (E_RNA) where: Base-Base interactions energy: -292.655 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.051 local terms energy: -137.571657 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -568.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210835 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.702 local terms energy: -183.314702 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -581.288814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010142 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.208 local terms energy: -182.023999 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -57.223 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -552.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829404 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.744 local terms energy: -172.142089 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -541.503939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373490 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.673 local terms energy: -181.866193 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -514.593586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.428274 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -149.916 Base-Backbone interact. energy: 1.806 local terms energy: -159.785815 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -513.511138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910825 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -151.599 Base-Backbone interact. energy: 0.556 local terms energy: -151.241930 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -522.201882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.201882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985512 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -148.183 Base-Backbone interact. energy: -1.301 local terms energy: -168.869365 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -479.142896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926096 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.088 local terms energy: -151.076360 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -461.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.024603 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.148 local terms energy: -152.210299 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.268467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.268467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.420210 (E_RNA) where: Base-Base interactions energy: -307.571 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.068 local terms energy: -137.781595 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -587.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585439 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -180.963 Base-Backbone interact. energy: -1.611 local terms energy: -190.280627 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -572.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034714 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.381 local terms energy: -186.463700 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -52.719 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -564.839383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410667 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -169.023 Base-Backbone interact. energy: -1.917 local terms energy: -180.774730 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -552.298736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154050 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -173.987 Base-Backbone interact. energy: -1.519 local terms energy: -174.423718 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -54.515 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -511.591677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.591677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064122 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.614 local terms energy: -149.064115 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -510.816234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323150 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -149.962 Base-Backbone interact. energy: -1.087 local terms energy: -145.699954 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -507.223008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.417128 (E_RNA) where: Base-Base interactions energy: -343.200 where: short stacking energy: -155.532 Base-Backbone interact. energy: -1.101 local terms energy: -165.116157 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -500.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034119 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.106 local terms energy: -152.926341 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -422.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.385333 (E_RNA) where: Base-Base interactions energy: -293.773 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.089 local terms energy: -130.523271 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -469.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300186 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.317 local terms energy: -150.354837 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -574.820094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241164 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.136 local terms energy: -188.267887 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -566.244878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517352 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -184.128 Base-Backbone interact. energy: -0.233 local terms energy: -170.180533 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.132216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620025 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -166.359 Base-Backbone interact. energy: 0.550 local terms energy: -182.842356 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.732816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109001 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.461 local terms energy: -173.282698 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -512.171430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.171430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.921026 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.050 local terms energy: -157.692719 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -511.934344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.890152 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.887 local terms energy: -159.180197 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -507.367720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833635 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.103 local terms energy: -162.508335 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 2.466 (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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -476.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825051 (E_RNA) where: Base-Base interactions energy: -321.011 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.352 local terms energy: -156.461723 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -429.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.239828 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.014 local terms energy: -121.165220 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -418.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.534154 (E_RNA) where: Base-Base interactions energy: -285.432 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.153 local terms energy: -133.949122 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -568.345789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597978 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.117 local terms energy: -186.343556 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -561.886799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.134706 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -160.504 Base-Backbone interact. energy: -1.146 local terms energy: -179.420784 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -556.436391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728799 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.027 local terms energy: -179.528076 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -545.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180818 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.114 local terms energy: -177.952014 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -53.243 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -522.150585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.150585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.996010 (E_RNA) where: Base-Base interactions energy: -350.763 where: short stacking energy: -153.816 Base-Backbone interact. energy: 0.838 local terms energy: -173.071194 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -514.316270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925215 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -145.920 Base-Backbone interact. energy: 1.155 local terms energy: -161.977375 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.728 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -485.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.071619 (E_RNA) where: Base-Base interactions energy: -344.497 where: short stacking energy: -142.004 Base-Backbone interact. energy: 0.005 local terms energy: -142.579340 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -469.218370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.218370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935167 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.387 local terms energy: -137.411987 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.710862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.710862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831392 (E_RNA) where: Base-Base interactions energy: -319.789 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.394 local terms energy: -145.647930 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -44.643 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -346.925088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.925088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129384 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.479 local terms energy: -129.830408 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -576.160497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774354 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -171.973 Base-Backbone interact. energy: -1.027 local terms energy: -188.433466 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -554.118133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028681 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.140 local terms energy: -179.417821 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -556.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780885 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.002 local terms energy: -183.384763 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -530.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491483 (E_RNA) where: Base-Base interactions energy: -357.353 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.779 local terms energy: -173.359931 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 1.346 (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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -523.506379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.837041 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.697 local terms energy: -168.434207 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -511.680647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438260 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.563 local terms energy: -161.934385 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.533 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -489.940517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.716276 (E_RNA) where: Base-Base interactions energy: -337.911 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.559 local terms energy: -152.246302 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -453.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.130114 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.425 local terms energy: -145.964393 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.833 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -420.122418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.122418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.234991 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.166 local terms energy: -143.960251 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -385.710786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.235514 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.427 local terms energy: -132.981174 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -574.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118169 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -173.242 Base-Backbone interact. energy: 1.937 local terms energy: -176.301771 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -52.540 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: 95 Temperature: 0.950000 Total energy: -551.121078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365109 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -157.834 Base-Backbone interact. energy: 0.545 local terms energy: -181.519024 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -541.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949809 (E_RNA) where: Base-Base interactions energy: -368.978 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.050 local terms energy: -173.921031 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 1.025 (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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -550.092634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650471 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.435 local terms energy: -184.882024 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.249 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -523.001257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.001257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114040 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -152.783 Base-Backbone interact. energy: 0.667 local terms energy: -162.140892 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -518.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684026 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.514 local terms energy: -161.976914 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -507.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466822 (E_RNA) where: Base-Base interactions energy: -350.421 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.125 local terms energy: -157.920797 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -437.879208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.879208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775433 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.690 local terms energy: -156.898409 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 4.896 (S_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: 95 Temperature: 1.300000 Total energy: -440.348408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.348408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914754 (E_RNA) where: Base-Base interactions energy: -311.778 where: short stacking energy: -121.962 Base-Backbone interact. energy: -1.382 local terms energy: -128.754127 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -418.440057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.440057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.931554 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -123.017 Base-Backbone interact. energy: 2.355 local terms energy: -120.849970 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -564.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073173 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -168.899 Base-Backbone interact. energy: 1.782 local terms energy: -174.378048 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -561.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940385 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.202 local terms energy: -178.291461 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 1.441 (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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -561.393836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901084 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.012 local terms energy: -171.599732 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.291 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -529.536936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.536936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332312 (E_RNA) where: Base-Base interactions energy: -357.913 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.510 local terms energy: -171.909260 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -516.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.636886 (E_RNA) where: Base-Base interactions energy: -366.082 where: short stacking energy: -161.198 Base-Backbone interact. energy: 0.852 local terms energy: -152.407159 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.268 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -521.262740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.262740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444364 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.373 local terms energy: -158.540657 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -488.614056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.614056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.944058 (E_RNA) where: Base-Base interactions energy: -330.248 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.738 local terms energy: -158.957959 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -478.371363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.371363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.000595 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.064 local terms energy: -148.875610 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.285 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -460.930763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276017 (E_RNA) where: Base-Base interactions energy: -313.182 where: short stacking energy: -134.809 Base-Backbone interact. energy: -1.000 local terms energy: -147.093946 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -412.574400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.574400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.037135 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.695 local terms energy: -145.292555 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 1.463 (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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -565.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924030 (E_RNA) where: Base-Base interactions energy: -389.531 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.428 local terms energy: -175.965843 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -568.994008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507489 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.081 local terms energy: -180.557434 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -538.420807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211458 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.008 local terms energy: -167.611020 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -529.876188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788877 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -168.653 Base-Backbone interact. energy: 3.678 local terms energy: -162.943331 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.084 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -529.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.243106 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.845 local terms energy: -170.273255 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -507.238872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409955 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.139 local terms energy: -160.240175 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.621 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -520.730384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.730384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091550 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -151.380 Base-Backbone interact. energy: 1.130 local terms energy: -166.625084 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -54.497 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: 97 Temperature: 1.250000 Total energy: -481.690117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.690117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187639 (E_RNA) where: Base-Base interactions energy: -327.109 where: short stacking energy: -136.593 Base-Backbone interact. energy: 2.539 local terms energy: -157.616909 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.685 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -455.791772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304213 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -126.223 Base-Backbone interact. energy: 0.294 local terms energy: -145.314707 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 1.512 (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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -434.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.216215 (E_RNA) where: Base-Base interactions energy: -295.642 where: short stacking energy: -114.259 Base-Backbone interact. energy: -1.071 local terms energy: -139.503305 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -557.351838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827114 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.218 local terms energy: -169.167030 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -568.619502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939391 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -177.424 Base-Backbone interact. energy: 0.923 local terms energy: -178.512101 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -548.189710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753115 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.022 local terms energy: -178.155526 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -537.556158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100074 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.774 local terms energy: -185.582458 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -513.946947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412294 (E_RNA) where: Base-Base interactions energy: -348.876 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.014 local terms energy: -165.522121 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.170 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -513.272474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932537 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.212 local terms energy: -163.061488 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -473.473351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.473351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.969976 (E_RNA) where: Base-Base interactions energy: -326.727 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.193 local terms energy: -147.050184 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -42.988 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -482.837778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.837778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717257 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -137.571 Base-Backbone interact. energy: 0.126 local terms energy: -155.624909 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -48.310 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -457.523504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.523504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509154 (E_RNA) where: Base-Base interactions energy: -311.423 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.204 local terms energy: -149.882822 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 3.986 (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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -423.751228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.751228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514465 (E_RNA) where: Base-Base interactions energy: -291.809 where: short stacking energy: -115.690 Base-Backbone interact. energy: 0.105 local terms energy: -132.809895 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -36.817 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -565.840094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462282 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -164.153 Base-Backbone interact. energy: -1.223 local terms energy: -183.840620 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -565.050929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627877 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.004 local terms energy: -183.577582 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -555.534233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665884 (E_RNA) where: Base-Base interactions energy: -363.986 where: short stacking energy: -158.963 Base-Backbone interact. energy: -1.134 local terms energy: -191.546434 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 1.132 (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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -529.774164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820087 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.905 local terms energy: -169.903266 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -535.715910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663614 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.073 local terms energy: -164.672902 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -533.385308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173536 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.447 local terms energy: -167.516476 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -467.861944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.861944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.047133 (E_RNA) where: Base-Base interactions energy: -323.158 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.505 local terms energy: -144.384146 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -506.635712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.935579 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -149.928 Base-Backbone interact. energy: 1.009 local terms energy: -151.529655 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -452.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820277 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.634 local terms energy: -141.127250 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -413.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932770 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -110.972 Base-Backbone interact. energy: 1.240 local terms energy: -127.583526 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -576.560188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460563 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.281 local terms energy: -189.275067 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -550.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861132 (E_RNA) where: Base-Base interactions energy: -371.967 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.021 local terms energy: -179.872796 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -55.654 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -556.999931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109912 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.005 local terms energy: -180.427417 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -534.882205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.882205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364166 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.008 local terms energy: -173.354437 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -53.584 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: 100 Temperature: 1.100000 Total energy: -519.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761841 (E_RNA) where: Base-Base interactions energy: -349.561 where: short stacking energy: -152.241 Base-Backbone interact. energy: -1.053 local terms energy: -169.148091 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -529.789079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.789079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890181 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.989 local terms energy: -177.206992 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -510.511549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169765 (E_RNA) where: Base-Base interactions energy: -337.302 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.581 local terms energy: -173.287085 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -453.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.018528 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.062 local terms energy: -155.522114 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -38.287 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -462.578588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.685237 (E_RNA) where: Base-Base interactions energy: -327.021 where: short stacking energy: -137.209 Base-Backbone interact. energy: 0.547 local terms energy: -137.210788 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -420.222486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.810974 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.629 local terms energy: -125.766724 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. 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: -560.916140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374760 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.246 local terms energy: -180.027588 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -567.515249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505398 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.005 local terms energy: -178.501207 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -537.412263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068801 (E_RNA) where: Base-Base interactions energy: -361.383 where: short stacking energy: -154.557 Base-Backbone interact. energy: -1.453 local terms energy: -175.232473 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.791 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -532.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557683 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.039 local terms energy: -167.201766 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.012 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -531.974230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.974230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464968 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -153.173 Base-Backbone interact. energy: 0.304 local terms energy: -173.644734 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -52.936 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -517.169695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.169695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205798 (E_RNA) where: Base-Base interactions energy: -354.554 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.037 local terms energy: -163.614770 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.950 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -507.041068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563567 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.813 local terms energy: -172.547660 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -453.466758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.901516 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.242 local terms energy: -146.857595 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -439.071305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.197558 (E_RNA) where: Base-Base interactions energy: -295.138 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.133 local terms energy: -144.927068 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -432.845583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.845583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.473452 (E_RNA) where: Base-Base interactions energy: -308.410 where: short stacking energy: -126.309 Base-Backbone interact. energy: -1.321 local terms energy: -123.741909 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -37.637 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -575.277805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110767 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -170.201 Base-Backbone interact. energy: 1.003 local terms energy: -179.656340 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -553.844455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323552 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.044 local terms energy: -180.194785 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -539.636145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283655 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -161.217 Base-Backbone interact. energy: -1.278 local terms energy: -164.005576 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 1.648 (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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -547.133491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669815 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.085 local terms energy: -177.805062 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -540.190415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.190415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.285854 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.067 local terms energy: -174.833099 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.745 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -513.930574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.930574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.438445 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.987 local terms energy: -155.170124 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 1.508 (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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -512.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.561120 (E_RNA) where: Base-Base interactions energy: -341.901 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.475 local terms energy: -171.185953 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.246 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -503.377923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058128 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.126 local terms energy: -167.091824 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.735 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -432.605497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.026702 (E_RNA) where: Base-Base interactions energy: -290.530 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.094 local terms energy: -143.403511 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -415.995069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.226817 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -120.723 Base-Backbone interact. energy: 0.734 local terms energy: -141.845962 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -581.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133692 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.096 local terms energy: -189.160617 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -570.418433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549951 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.469 local terms energy: -179.789631 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 1.132 (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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -533.500945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537746 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.785 local terms energy: -149.142842 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -554.710853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045329 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.119 local terms energy: -179.805010 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.684 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -527.375678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.501958 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.008 local terms energy: -159.099375 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -498.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498085 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -147.458 Base-Backbone interact. energy: -1.194 local terms energy: -149.461006 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -488.101500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683463 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.522 local terms energy: -154.006161 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -46.157 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -487.551173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284007 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.096 local terms energy: -163.028305 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -447.925582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120709 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.059 local terms energy: -145.441880 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -417.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.773816 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.646 local terms energy: -143.786480 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 2.622 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -576.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270372 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.388 local terms energy: -175.087789 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.929 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -560.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166865 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.047 local terms energy: -181.889262 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -55.819 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -553.805419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467891 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.162 local terms energy: -183.914806 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -520.205315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479043 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -155.525 Base-Backbone interact. energy: 0.215 local terms energy: -168.045689 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -500.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248362 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -141.700 Base-Backbone interact. energy: -1.512 local terms energy: -152.902275 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -511.301843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701912 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.121 local terms energy: -153.860021 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -498.774114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.774114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910466 (E_RNA) where: Base-Base interactions energy: -344.805 where: short stacking energy: -138.244 Base-Backbone interact. energy: 0.673 local terms energy: -155.778179 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -41.364 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -428.777030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.777030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.118696 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.254 local terms energy: -126.307837 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -465.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961771 (E_RNA) where: Base-Base interactions energy: -324.310 where: short stacking energy: -130.329 Base-Backbone interact. energy: 0.395 local terms energy: -147.046513 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -453.539945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.539945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.358165 (E_RNA) where: Base-Base interactions energy: -317.441 where: short stacking energy: -130.847 Base-Backbone interact. energy: -2.150 local terms energy: -135.767189 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -567.270735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737482 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.008 local terms energy: -184.359357 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -558.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523012 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.741 local terms energy: -178.343596 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -54.640 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -545.833243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395624 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.069 local terms energy: -160.716280 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -52.173 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -516.419822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743819 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.680 local terms energy: -162.267638 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -527.520440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034873 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -148.094 Base-Backbone interact. energy: 0.364 local terms energy: -174.724746 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.764 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -519.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444452 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.674 local terms energy: -161.603529 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 2.156 (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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -487.056558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.056558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363941 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -151.913 Base-Backbone interact. energy: 1.299 local terms energy: -153.614501 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -446.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.987884 (E_RNA) where: Base-Base interactions energy: -310.355 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.387 local terms energy: -142.245923 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -418.623798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.623798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.755291 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.458 local terms energy: -127.110305 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 2.131 (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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -432.831569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320210 (E_RNA) where: Base-Base interactions energy: -295.961 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.017 local terms energy: -139.341988 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -566.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151978 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.007 local terms energy: -187.305340 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -564.714789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280577 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.416 local terms energy: -181.766220 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -556.021065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076902 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -161.808 Base-Backbone interact. energy: -1.191 local terms energy: -170.097028 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -521.748308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.925736 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.393 local terms energy: -162.207057 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 2.177 (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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -515.823542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.645597 (E_RNA) where: Base-Base interactions energy: -348.132 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.966 local terms energy: -169.547928 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -512.473809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501446 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.022 local terms energy: -151.557037 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -459.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.677259 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.438 local terms energy: -136.544392 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -483.275255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724549 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -144.448 Base-Backbone interact. energy: 0.992 local terms energy: -150.957980 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -451.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627847 (E_RNA) where: Base-Base interactions energy: -308.638 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.252 local terms energy: -146.737585 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -408.403690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.403690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.997926 (E_RNA) where: Base-Base interactions energy: -288.438 where: short stacking energy: -116.932 Base-Backbone interact. energy: -1.850 local terms energy: -119.709783 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -563.303341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813641 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.022 local terms energy: -173.070841 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -569.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330236 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.246 local terms energy: -183.942299 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -542.481773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.474253 (E_RNA) where: Base-Base interactions energy: -361.380 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.033 local terms energy: -182.060943 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -524.916949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.916949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407993 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.466 local terms energy: -161.775340 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -537.202609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155962 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.039 local terms energy: -172.616386 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -516.341470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.608792 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.092 local terms energy: -151.746483 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 1.267 (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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -482.894382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412654 (E_RNA) where: Base-Base interactions energy: -329.114 where: short stacking energy: -135.542 Base-Backbone interact. energy: -1.261 local terms energy: -155.037293 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -480.817350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.817350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525533 (E_RNA) where: Base-Base interactions energy: -318.576 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.323 local terms energy: -163.626446 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 1.708 (S_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: 107 Temperature: 1.300000 Total energy: -409.901403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.648006 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -105.522 Base-Backbone interact. energy: -0.116 local terms energy: -139.629681 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 3.747 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -420.120155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.120155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.412016 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -121.956 Base-Backbone interact. energy: -1.478 local terms energy: -132.915371 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -579.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931338 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -171.709 Base-Backbone interact. energy: -1.066 local terms energy: -185.894120 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -552.273105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635469 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -159.644 Base-Backbone interact. energy: -2.137 local terms energy: -175.706772 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.262 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -545.392604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329003 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.226 local terms energy: -183.144788 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -543.583610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028257 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.274 local terms energy: -171.417667 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -527.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018254 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.674 local terms energy: -168.200698 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 1.955 (S_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: 108 Temperature: 1.150000 Total energy: -519.602561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.602561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572903 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.966 local terms energy: -164.229704 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -507.570205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.656539 (E_RNA) where: Base-Base interactions energy: -342.456 where: short stacking energy: -146.563 Base-Backbone interact. energy: 0.532 local terms energy: -166.732546 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -458.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354376 (E_RNA) where: Base-Base interactions energy: -312.404 where: short stacking energy: -129.704 Base-Backbone interact. energy: 2.119 local terms energy: -151.068836 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 3.196 (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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -441.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.552252 (E_RNA) where: Base-Base interactions energy: -299.220 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.698 local terms energy: -141.633935 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -33.760 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -402.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.829351 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -99.096 Base-Backbone interact. energy: 0.973 local terms energy: -127.508239 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -33.856 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -561.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846546 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -164.434 Base-Backbone interact. energy: -1.060 local terms energy: -183.600256 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 1.816 (S_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: 109 Temperature: 0.950000 Total energy: -579.345786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627826 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.273 local terms energy: -188.103158 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -54.317 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -539.294068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741083 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -152.478 Base-Backbone interact. energy: 0.239 local terms energy: -171.423097 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -546.724998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548816 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.010 local terms energy: -165.316520 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -512.151065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.151774 (E_RNA) where: Base-Base interactions energy: -347.703 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.459 local terms energy: -164.990390 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -526.378157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.378157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467778 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.071 local terms energy: -167.806285 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -478.067641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.067641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643487 (E_RNA) where: Base-Base interactions energy: -321.095 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.311 local terms energy: -158.237596 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -471.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.432071 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.597 local terms energy: -138.869397 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -439.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.024224 (E_RNA) where: Base-Base interactions energy: -305.712 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.644 local terms energy: -135.668475 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -424.293971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.441300 (E_RNA) where: Base-Base interactions energy: -297.235 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.080 local terms energy: -128.126436 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -578.758382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981040 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -172.221 Base-Backbone interact. energy: -1.148 local terms energy: -181.701320 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -58.153 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -559.479538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301622 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.263 local terms energy: -184.512670 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -551.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649475 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -168.626 Base-Backbone interact. energy: 0.569 local terms energy: -173.924574 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -53.001 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -519.954411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698183 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -147.659 Base-Backbone interact. energy: -1.085 local terms energy: -164.245940 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -530.589572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.589572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526224 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.496 local terms energy: -161.835081 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -525.103963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070373 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -148.657 Base-Backbone interact. energy: -1.034 local terms energy: -162.542398 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 2.966 (S_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: 110 Temperature: 1.200000 Total energy: -480.732216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.732216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749968 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.594 local terms energy: -141.050898 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -42.185 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -483.722632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.722632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.189367 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.217 local terms energy: -158.083381 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -457.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.474704 (E_RNA) where: Base-Base interactions energy: -325.797 where: short stacking energy: -133.565 Base-Backbone interact. energy: 1.076 local terms energy: -133.754082 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -404.323607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.508656 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.765 local terms energy: -129.491373 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -571.452641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787020 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.788 local terms energy: -178.153311 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -558.146403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481642 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -163.759 Base-Backbone interact. energy: -1.256 local terms energy: -172.912891 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -544.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091569 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.484 local terms energy: -173.487209 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -536.382213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.965764 (E_RNA) where: Base-Base interactions energy: -365.541 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.099 local terms energy: -171.325688 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -45.663 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -520.275583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326638 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.048 local terms energy: -155.575798 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 2.051 (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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -505.836564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971958 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.200 local terms energy: -165.133611 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -479.887194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.887194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419518 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.528 local terms energy: -151.735265 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 2.532 (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: 111 Temperature: 1.250000 Total energy: -477.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.823452 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.376 local terms energy: -156.471635 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -42.658 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -461.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.873836 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.382 local terms energy: -134.743449 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -405.910982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.910982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.851013 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.089 local terms energy: -129.073363 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880979 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.429 local terms energy: -188.497034 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -552.086039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192241 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.698 local terms energy: -178.812861 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -541.050240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.050240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130833 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.106 local terms energy: -179.865010 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.473874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799439 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.273 local terms energy: -177.402579 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 3.326 (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: 112 Temperature: 1.100000 Total energy: -529.733213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752929 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.823 local terms energy: -174.452265 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -512.744219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.744219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.088255 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.111 local terms energy: -166.595433 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.593692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468275 (E_RNA) where: Base-Base interactions energy: -342.181 where: short stacking energy: -139.749 Base-Backbone interact. energy: 0.162 local terms energy: -173.449984 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -472.045204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.045204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.445716 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -124.983 Base-Backbone interact. energy: 0.035 local terms energy: -146.054839 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.511 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -444.705760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.017592 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.304 local terms energy: -141.763105 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.312 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -414.713723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.713723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305555 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.664 local terms energy: -131.056891 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -582.294995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412477 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.347 local terms energy: -188.678217 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -555.160765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.362955 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -159.480 Base-Backbone interact. energy: 0.162 local terms energy: -176.359658 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -53.068 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -549.557864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926910 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.396 local terms energy: -172.793169 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -553.510601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062609 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.102 local terms energy: -181.862396 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -521.922069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.922069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.483375 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.004 local terms energy: -173.111362 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -526.843374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.335228 (E_RNA) where: Base-Base interactions energy: -359.103 where: short stacking energy: -148.925 Base-Backbone interact. energy: -1.545 local terms energy: -169.687881 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -512.836882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365991 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.877 local terms energy: -156.461453 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -478.413372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.824488 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.076 local terms energy: -151.596974 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -43.878 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -413.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.460767 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.625 local terms energy: -139.250612 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 5.831 (S_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: 113 Temperature: 1.350000 Total energy: -402.028114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.028114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.342243 (E_RNA) where: Base-Base interactions energy: -285.202 where: short stacking energy: -102.257 Base-Backbone interact. energy: 4.296 local terms energy: -121.436200 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121679 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -173.620 Base-Backbone interact. energy: -1.182 local terms energy: -185.741425 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -560.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732995 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.745 local terms energy: -195.093129 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -57.656 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -555.341959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.543179 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.330 local terms energy: -178.865653 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 2.201 (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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -540.494445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.494445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.226538 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.595 local terms energy: -175.202258 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -532.841398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003713 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -157.747 Base-Backbone interact. energy: -1.116 local terms energy: -171.771177 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -511.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.471740 (E_RNA) where: Base-Base interactions energy: -351.968 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.023 local terms energy: -160.480788 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -488.721340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204343 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.008 local terms energy: -148.075398 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -491.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.588940 (E_RNA) where: Base-Base interactions energy: -333.584 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.021 local terms energy: -158.984306 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -404.156707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.156707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.615383 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.168 local terms energy: -146.086285 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.249 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -416.840354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.840354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.440773 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -108.168 Base-Backbone interact. energy: -1.049 local terms energy: -134.801479 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -571.960188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810887 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.769 local terms energy: -180.020692 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -56.076 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -574.023811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461069 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -164.306 Base-Backbone interact. energy: 0.259 local terms energy: -180.968724 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -549.442788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308739 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.091 local terms energy: -171.658166 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -53.593 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -531.481819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186753 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.874 local terms energy: -159.958087 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -528.881141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.881141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744097 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.004 local terms energy: -173.119620 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -524.370966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.120601 (E_RNA) where: Base-Base interactions energy: -352.863 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.240 local terms energy: -172.017136 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.506 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -508.319331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349967 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.087 local terms energy: -155.193626 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -498.161864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020277 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -144.156 Base-Backbone interact. energy: 0.302 local terms energy: -152.180378 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -400.225853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.225853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.499701 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.519 local terms energy: -142.403382 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -449.255653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102762 (E_RNA) where: Base-Base interactions energy: -308.440 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.157 local terms energy: -143.506025 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -568.574986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723259 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.007 local terms energy: -174.168042 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 1.148 (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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -557.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125857 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.074 local terms energy: -166.852774 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -556.396583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.396583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037393 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.033 local terms energy: -185.184792 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -54.476 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -535.188135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986684 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -165.486 Base-Backbone interact. energy: 1.184 local terms energy: -176.234900 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -547.128507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697046 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.090 local terms energy: -169.581153 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -525.641026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.641026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464812 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.039 local terms energy: -171.944858 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -530.517334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279163 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -154.016 Base-Backbone interact. energy: 0.649 local terms energy: -163.790067 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -492.116881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.116881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.534074 (E_RNA) where: Base-Base interactions energy: -320.005 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.022 local terms energy: -173.506537 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 1.417 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -446.459540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358326 (E_RNA) where: Base-Base interactions energy: -290.538 where: short stacking energy: -121.320 Base-Backbone interact. energy: -1.247 local terms energy: -155.573112 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -414.918165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.918165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.317667 (E_RNA) where: Base-Base interactions energy: -283.002 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.578 local terms energy: -137.738127 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -579.948848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133886 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -163.999 Base-Backbone interact. energy: 0.590 local terms energy: -189.912949 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 1.185 (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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -573.707248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086654 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -175.617 Base-Backbone interact. energy: 0.304 local terms energy: -187.704342 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -54.389 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -556.834273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684229 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.293 local terms energy: -187.180988 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -54.455 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -547.156950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631648 (E_RNA) where: Base-Base interactions energy: -374.647 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.553 local terms energy: -172.431487 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.614 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -526.451986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.451986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999311 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.153 local terms energy: -165.613503 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -513.027403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.932809 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -155.384 Base-Backbone interact. energy: 1.894 local terms energy: -161.757924 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -492.099384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.099384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504076 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.022 local terms energy: -149.741349 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.657 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -469.697940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.697940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.822143 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.132 local terms energy: -136.257646 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -474.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.344531 (E_RNA) where: Base-Base interactions energy: -313.785 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.148 local terms energy: -162.411080 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -429.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.228943 (E_RNA) where: Base-Base interactions energy: -298.213 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.444 local terms energy: -131.572276 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -30.454 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -583.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091206 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.370 local terms energy: -195.983781 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -555.834001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397715 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.791 local terms energy: -175.572106 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -556.387109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162456 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.874 local terms energy: -178.778481 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -553.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524596 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.048 local terms energy: -172.179702 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -523.517365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.517365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118006 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.292 local terms energy: -163.937980 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -490.196443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.841705 (E_RNA) where: Base-Base interactions energy: -342.840 where: short stacking energy: -138.935 Base-Backbone interact. energy: 1.596 local terms energy: -154.598208 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -516.174694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.174694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.036817 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.452 local terms energy: -166.825546 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 1.862 (S_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: -481.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994109 (E_RNA) where: Base-Base interactions energy: -347.823 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.053 local terms energy: -136.223272 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -462.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411105 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.341 local terms energy: -125.418510 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -444.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.467360 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.341 local terms energy: -148.513695 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -581.644707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366649 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -178.154 Base-Backbone interact. energy: -0.008 local terms energy: -193.587491 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -57.929 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -573.253799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581538 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -175.149 Base-Backbone interact. energy: -1.073 local terms energy: -184.581598 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -545.834727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630723 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.137 local terms energy: -160.316783 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.578943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128614 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.044 local terms energy: -171.488164 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 1.550 (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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -525.643776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408586 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.063 local terms energy: -168.151546 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.347 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -525.000258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599752 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.125 local terms energy: -170.695858 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -487.848368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.740733 (E_RNA) where: Base-Base interactions energy: -324.383 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.207 local terms energy: -167.150965 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 3.892 (S_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: 119 Temperature: 1.250000 Total energy: -472.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.579382 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.692 local terms energy: -136.510080 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -470.524535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166425 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.049 local terms energy: -142.637217 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -43.390 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -432.301572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.301572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.947435 (E_RNA) where: Base-Base interactions energy: -291.619 where: short stacking energy: -119.677 Base-Backbone interact. energy: -1.220 local terms energy: -140.108929 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.489 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -582.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476093 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.695 local terms energy: -183.287487 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -551.592650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290843 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -158.497 Base-Backbone interact. energy: 1.021 local terms energy: -183.276335 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 1.698 (S_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: 120 Temperature: 1.000000 Total energy: -550.268705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746130 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.151 local terms energy: -174.141586 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -539.231747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364092 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.081 local terms energy: -166.866308 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -51.128 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -529.540758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901033 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.420 local terms energy: -161.278242 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -519.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895679 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.164 local terms energy: -169.883982 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -481.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904754 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.157 local terms energy: -153.874484 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -464.842331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335990 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.800 local terms energy: -151.800622 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -471.187580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.268196 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -132.048 Base-Backbone interact. energy: 0.171 local terms energy: -152.761845 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -465.530440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350863 (E_RNA) where: Base-Base interactions energy: -317.545 where: short stacking energy: -126.171 Base-Backbone interact. energy: 0.797 local terms energy: -149.603299 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -571.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440766 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.143 local terms energy: -179.598008 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -48.607 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -571.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718597 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.789 local terms energy: -189.232619 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -553.069977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912648 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.310 local terms energy: -177.602814 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -543.099539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065662 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.217 local terms energy: -167.792337 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -540.218258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174802 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -156.756 Base-Backbone interact. energy: 0.356 local terms energy: -167.873088 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -521.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.741110 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.117 local terms energy: -156.110680 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -501.810217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.810217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928362 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.009 local terms energy: -160.437119 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -464.555004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333252 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -134.804 Base-Backbone interact. energy: 0.133 local terms energy: -139.444011 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -446.109780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.109780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.871370 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.838 local terms energy: -149.137721 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -483.639883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.516842 (E_RNA) where: Base-Base interactions energy: -331.618 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.492 local terms energy: -152.406720 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -571.343526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872155 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -165.993 Base-Backbone interact. energy: 1.651 local terms energy: -188.325935 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -551.687085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935112 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.400 local terms energy: -178.808214 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -540.645934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937199 (E_RNA) where: Base-Base interactions energy: -365.255 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.023 local terms energy: -176.659673 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -531.866507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.491552 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.804 local terms energy: -164.533447 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -543.658516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.658516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358304 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.550 local terms energy: -171.877665 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -506.890345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514670 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.718 local terms energy: -164.751938 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -507.796240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413346 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.108 local terms energy: -149.948548 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -499.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731909 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.718 local terms energy: -146.579709 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -506.998746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452223 (E_RNA) where: Base-Base interactions energy: -343.944 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.465 local terms energy: -164.043532 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -435.665049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.665049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.195219 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -127.045 Base-Backbone interact. energy: 0.648 local terms energy: -132.948899 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -38.770 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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -565.012077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700758 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.079 local terms energy: -185.512303 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.758 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -566.803806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493442 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.005 local terms energy: -181.018266 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -548.150434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334474 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.891 local terms energy: -168.607830 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -534.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081174 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.569 local terms energy: -177.925664 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 1.587 (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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -525.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073129 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.151 local terms energy: -161.967032 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -46.764 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.587279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.587279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.487734 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.251 local terms energy: -161.957042 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 1.900 (S_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: 123 Temperature: 1.200000 Total energy: -506.448697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.306978 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.379 local terms energy: -147.845405 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -41.847 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: 123 Temperature: 1.250000 Total energy: -514.287287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650980 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.495 local terms energy: -162.802679 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -438.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.090454 (E_RNA) where: Base-Base interactions energy: -304.054 where: short stacking energy: -115.828 Base-Backbone interact. energy: 0.946 local terms energy: -135.983094 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -415.815502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.815502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.417374 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.588 local terms energy: -124.252871 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -580.245496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858585 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -170.359 Base-Backbone interact. energy: -1.346 local terms energy: -182.462535 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -52.404 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: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -561.766955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793176 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.313 local terms energy: -179.248402 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -556.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716432 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.070 local terms energy: -180.731872 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -534.898801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690720 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.012 local terms energy: -172.163084 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -527.250950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749669 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.631 local terms energy: -163.423137 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -505.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705579 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.542 local terms energy: -156.362463 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -494.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832541 (E_RNA) where: Base-Base interactions energy: -345.481 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.381 local terms energy: -149.970328 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -500.807756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.957064 (E_RNA) where: Base-Base interactions energy: -350.114 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.319 local terms energy: -152.523802 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -467.232379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525330 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.312 local terms energy: -159.994504 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -416.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.941499 (E_RNA) where: Base-Base interactions energy: -284.770 where: short stacking energy: -116.535 Base-Backbone interact. energy: 1.234 local terms energy: -133.405610 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -573.124585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594027 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -158.851 Base-Backbone interact. energy: -1.035 local terms energy: -185.569689 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -551.598059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591244 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.489 local terms energy: -179.686750 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -549.557723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.029716 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.056 local terms energy: -174.328825 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -50.046 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: 125 Temperature: 1.050000 Total energy: -526.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215568 (E_RNA) where: Base-Base interactions energy: -361.479 where: short stacking energy: -154.368 Base-Backbone interact. energy: 0.521 local terms energy: -166.257636 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -515.990489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921570 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.205 local terms energy: -162.315263 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.309 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -516.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971816 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.055 local terms energy: -156.006520 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -499.520145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.362431 (E_RNA) where: Base-Base interactions energy: -337.994 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.103 local terms energy: -162.264861 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -496.324502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561687 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.397 local terms energy: -150.402687 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.007 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -467.290445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.574535 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -131.533 Base-Backbone interact. energy: -1.218 local terms energy: -145.244179 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -395.844562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.844562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.925908 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.138 local terms energy: -124.922403 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -566.889850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401883 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.116 local terms energy: -185.469084 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -572.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758196 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.031 local terms energy: -181.108466 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -539.738569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476970 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -157.110 Base-Backbone interact. energy: 0.048 local terms energy: -174.944000 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -53.972 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -535.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777575 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.525 local terms energy: -175.366176 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.562 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -526.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869252 (E_RNA) where: Base-Base interactions energy: -362.720 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.624 local terms energy: -163.525967 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -513.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211138 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.574 local terms energy: -168.804055 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 1.591 (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: 126 Temperature: 1.200000 Total energy: -515.423244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.319924 (E_RNA) where: Base-Base interactions energy: -345.079 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.077 local terms energy: -171.163813 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -53.687 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -487.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460855 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.219 local terms energy: -154.623827 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 2.196 (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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -450.260197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.150662 (E_RNA) where: Base-Base interactions energy: -303.771 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.063 local terms energy: -147.316102 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -43.717 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -424.474822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.474822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.873336 (E_RNA) where: Base-Base interactions energy: -296.198 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.606 local terms energy: -129.069192 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.399 (S_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: 127 Temperature: 0.900000 Total energy: -576.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466382 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.115 local terms energy: -189.366362 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -52.619 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -572.145131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058114 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.053 local terms energy: -185.999836 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -56.691 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -551.166858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101227 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.632 local terms energy: -175.852988 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -53.070 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -531.670331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507514 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.009 local terms energy: -162.761640 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -528.020864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.713933 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.004 local terms energy: -168.139349 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -527.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.939686 (E_RNA) where: Base-Base interactions energy: -362.778 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.011 local terms energy: -165.150988 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -506.403200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.403200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190261 (E_RNA) where: Base-Base interactions energy: -348.847 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.560 local terms energy: -157.782624 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.794 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -504.838079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314270 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.288 local terms energy: -149.563203 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.038 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -475.389772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.389772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.870974 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.775 local terms energy: -168.177594 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.295 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -429.888824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.476646 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -122.577 Base-Backbone interact. energy: -1.494 local terms energy: -125.036643 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.588 (S_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: 128 Temperature: 0.900000 Total energy: -576.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996586 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.242 local terms energy: -186.046137 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -556.355147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736625 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.007 local terms energy: -172.822485 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -564.779095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663732 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.908 local terms energy: -188.389531 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -57.337 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -527.006584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.459198 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.003 local terms energy: -168.692137 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -514.600746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677454 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.482 local terms energy: -151.063926 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -520.816412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.895540 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.750 local terms energy: -160.111752 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -45.177 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -497.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189094 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.275 local terms energy: -163.687942 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.629 (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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -488.721442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.786356 (E_RNA) where: Base-Base interactions energy: -331.000 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.159 local terms energy: -158.626925 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -454.614137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.271771 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -130.488 Base-Backbone interact. energy: -0.245 local terms energy: -134.946511 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -39.065 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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -390.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.166389 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.662 local terms energy: -130.851883 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 6.988 (S_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: 129 Temperature: 0.900000 Total energy: -573.678796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746150 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.276 local terms energy: -182.656731 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -563.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883948 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.018 local terms energy: -187.907082 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -539.948233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247669 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -154.363 Base-Backbone interact. energy: -1.615 local terms energy: -171.924109 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -549.467361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682200 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.016 local terms energy: -173.936211 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -517.432358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080940 (E_RNA) where: Base-Base interactions energy: -348.567 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.056 local terms energy: -169.458876 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -508.307362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585268 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.269 local terms energy: -151.280823 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -483.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.374389 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -130.707 Base-Backbone interact. energy: -1.088 local terms energy: -153.388562 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.056 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -515.816364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.816364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290146 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.142 local terms energy: -160.080069 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -455.903950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.903950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344580 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -126.460 Base-Backbone interact. energy: -1.419 local terms energy: -142.340437 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -419.756123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.756123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.128356 (E_RNA) where: Base-Base interactions energy: -287.146 where: short stacking energy: -107.272 Base-Backbone interact. energy: 0.666 local terms energy: -136.649158 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 3.372 (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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -564.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425497 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.241 local terms energy: -184.759640 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -566.509969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.125580 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.767 local terms energy: -179.959328 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -539.373644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235093 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.197 local terms energy: -171.757382 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -532.468753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964468 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -156.773 Base-Backbone interact. energy: 1.282 local terms energy: -178.357419 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -517.459798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.459798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.005632 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.705 local terms energy: -157.125346 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.725 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.550158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897536 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -151.260 Base-Backbone interact. energy: -1.311 local terms energy: -169.552957 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -505.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122245 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.174 local terms energy: -151.453247 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -447.268643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.268643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.175597 (E_RNA) where: Base-Base interactions energy: -304.648 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.690 local terms energy: -142.837658 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -395.864152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.954251 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -102.302 Base-Backbone interact. energy: 2.703 local terms energy: -132.245388 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -461.195975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.195975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.012747 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.039 local terms energy: -145.576155 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.948 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -575.112672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263447 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.030 local terms energy: -181.715363 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -54.102 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -569.787229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561099 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.178 local terms energy: -184.035664 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.231 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -546.362511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762874 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.006 local terms energy: -175.207159 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -532.162077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389506 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.056 local terms energy: -164.508463 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -520.906780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.906780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000235 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.558 local terms energy: -165.417934 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -47.419 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -497.526698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.831324 (E_RNA) where: Base-Base interactions energy: -339.455 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.787 local terms energy: -158.590268 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -502.012512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100110 (E_RNA) where: Base-Base interactions energy: -340.053 where: short stacking energy: -144.715 Base-Backbone interact. energy: 0.641 local terms energy: -164.688475 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -451.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501349 (E_RNA) where: Base-Base interactions energy: -315.688 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.946 local terms energy: -135.867801 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -443.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.075595 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.153 local terms energy: -147.150799 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -450.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.674957 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -124.479 Base-Backbone interact. energy: -0.595 local terms energy: -148.290415 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -558.411763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719632 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.002 local terms energy: -173.458526 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -565.514793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132386 (E_RNA) where: Base-Base interactions energy: -380.294 where: short stacking energy: -164.796 Base-Backbone interact. energy: -1.136 local terms energy: -185.702832 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -560.914476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.415061 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -166.651 Base-Backbone interact. energy: 0.317 local terms energy: -185.562821 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -535.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237346 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.592 local terms energy: -168.900891 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 1.965 (S_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: 132 Temperature: 1.100000 Total energy: -538.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643369 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -159.103 Base-Backbone interact. energy: 0.232 local terms energy: -175.589613 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511189 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.085 local terms energy: -152.149652 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -510.904368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.904368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123673 (E_RNA) where: Base-Base interactions energy: -353.312 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.009 local terms energy: -158.802730 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -477.794608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.794608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048140 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -138.791 Base-Backbone interact. energy: 0.342 local terms energy: -153.747367 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.254 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -423.559230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.226635 (E_RNA) where: Base-Base interactions energy: -285.634 where: short stacking energy: -108.051 Base-Backbone interact. energy: -0.428 local terms energy: -138.164535 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -438.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.861753 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -137.345 Base-Backbone interact. energy: -0.029 local terms energy: -136.923787 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -559.307564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680325 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -160.907 Base-Backbone interact. energy: 0.531 local terms energy: -179.559866 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -566.874262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319406 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.314 local terms energy: -190.148464 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -557.695019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492744 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.079 local terms energy: -179.436691 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -541.542310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874997 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -162.588 Base-Backbone interact. energy: -1.425 local terms energy: -178.764298 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -524.339579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.339579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941300 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.188 local terms energy: -155.384952 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -537.520608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149467 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.306 local terms energy: -165.577625 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.728 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: 133 Temperature: 1.200000 Total energy: -484.145358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762507 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -142.234 Base-Backbone interact. energy: 0.469 local terms energy: -151.190846 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -456.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802696 (E_RNA) where: Base-Base interactions energy: -316.697 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.574 local terms energy: -140.531623 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -448.019686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.019686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.756555 (E_RNA) where: Base-Base interactions energy: -308.523 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.886 local terms energy: -140.347580 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -386.933683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605501 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.523 local terms energy: -128.013859 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -572.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421531 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.006 local terms energy: -190.077539 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -558.281569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227281 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.367 local terms energy: -187.185340 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -545.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014522 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.010 local terms energy: -173.531279 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -539.537002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.537002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132367 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.242 local terms energy: -173.887589 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -534.462063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200646 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.110 local terms energy: -164.676257 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -51.009 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -517.386747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.394798 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.089 local terms energy: -159.464473 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -503.182482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852140 (E_RNA) where: Base-Base interactions energy: -340.345 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.486 local terms energy: -163.020454 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -460.029726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720229 (E_RNA) where: Base-Base interactions energy: -303.909 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.563 local terms energy: -156.248279 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.780 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -439.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.086409 (E_RNA) where: Base-Base interactions energy: -300.630 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.813 local terms energy: -139.643015 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -425.705261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.829497 (E_RNA) where: Base-Base interactions energy: -297.721 where: short stacking energy: -120.501 Base-Backbone interact. energy: -1.324 local terms energy: -127.783619 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -575.347691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412470 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.011 local terms energy: -184.839350 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 1.065 (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: 135 Temperature: 0.950000 Total energy: -554.516966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.516966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863067 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.005 local terms energy: -188.333403 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 1.346 (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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -550.330547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739925 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.072 local terms energy: -180.816036 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -547.025167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588937 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -158.858 Base-Backbone interact. energy: 0.299 local terms energy: -170.424583 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.590 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -534.006451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110198 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.643 local terms energy: -162.209823 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 1.104 (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: 135 Temperature: 1.150000 Total energy: -500.731846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.731846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327214 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.605 local terms energy: -163.361574 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -499.074580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.074580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.801718 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -145.222 Base-Backbone interact. energy: 0.138 local terms energy: -152.762991 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -52.642 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -455.193922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.514114 (E_RNA) where: Base-Base interactions energy: -297.099 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.215 local terms energy: -158.199578 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.179 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -467.741718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.741718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410981 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -145.243 Base-Backbone interact. energy: 1.158 local terms energy: -142.541711 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -415.532335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.532335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.320431 (E_RNA) where: Base-Base interactions energy: -279.351 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.242 local terms energy: -136.727030 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -568.952009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405383 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.092 local terms energy: -182.233647 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -561.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644446 (E_RNA) where: Base-Base interactions energy: -383.607 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.627 local terms energy: -177.410017 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -559.942188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416392 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.097 local terms energy: -177.343421 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.789 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -536.205440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030603 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.266 local terms energy: -168.866745 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -523.847811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239629 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -147.425 Base-Backbone interact. energy: 0.623 local terms energy: -166.700766 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.305 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -512.768305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.768305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484405 (E_RNA) where: Base-Base interactions energy: -341.801 where: short stacking energy: -154.358 Base-Backbone interact. energy: -1.298 local terms energy: -172.384680 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. 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: -464.063371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.330476 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.711 local terms energy: -139.904842 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.607 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -514.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970569 (E_RNA) where: Base-Base interactions energy: -352.913 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.247 local terms energy: -162.810391 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.185 (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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -451.173580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920066 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -115.809 Base-Backbone interact. energy: 0.570 local terms energy: -142.077247 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -423.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.182628 (E_RNA) where: Base-Base interactions energy: -296.834 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.565 local terms energy: -127.783566 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -577.563104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664230 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.009 local terms energy: -185.954559 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -562.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.070281 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.828 local terms energy: -180.493189 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -553.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312616 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.175 local terms energy: -163.779112 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -531.978738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877079 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -157.409 Base-Backbone interact. energy: 1.278 local terms energy: -172.727730 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -532.399474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789494 (E_RNA) where: Base-Base interactions energy: -353.350 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.740 local terms energy: -180.698835 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -497.133708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.133708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.272020 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.271 local terms energy: -167.851030 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -487.881637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276798 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.160 local terms energy: -153.343620 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -465.259079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.259079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663411 (E_RNA) where: Base-Base interactions energy: -321.020 where: short stacking energy: -137.727 Base-Backbone interact. energy: -1.413 local terms energy: -146.230740 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 3.404 (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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -427.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.722052 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.867 local terms energy: -125.652450 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.322 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -422.365006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.365006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.883072 (E_RNA) where: Base-Base interactions energy: -290.931 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.062 local terms energy: -132.890363 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408473 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.728 local terms energy: -182.199464 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -52.199 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -570.290013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162730 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.245 local terms energy: -185.672151 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -54.893 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -539.345120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017022 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.192 local terms energy: -170.825130 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -53.871 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -533.147132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305036 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -155.609 Base-Backbone interact. energy: -1.775 local terms energy: -170.264398 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -536.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.936885 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -151.075 Base-Backbone interact. energy: 1.192 local terms energy: -171.741617 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.206647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.206647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.943240 (E_RNA) where: Base-Base interactions energy: -354.965 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.943 local terms energy: -163.034741 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.611 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -476.655867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.655867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435932 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.398 local terms energy: -150.927670 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -485.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.739559 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -141.716 Base-Backbone interact. energy: 0.159 local terms energy: -159.723238 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -443.423849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.423849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364746 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -130.890 Base-Backbone interact. energy: 0.526 local terms energy: -136.349756 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -411.435437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.458759 (E_RNA) where: Base-Base interactions energy: -276.437 where: short stacking energy: -110.050 Base-Backbone interact. energy: -2.398 local terms energy: -133.624469 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -574.502830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167441 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.395 local terms energy: -183.832522 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -51.950 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -561.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821681 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.150 local terms energy: -177.882196 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. 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: -562.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754546 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.321 local terms energy: -176.723102 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -52.607 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: 139 Temperature: 1.050000 Total energy: -534.916512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.916512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.543362 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.102 local terms energy: -185.106071 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 1.627 (S_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: 139 Temperature: 1.100000 Total energy: -529.434264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299310 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.141 local terms energy: -162.902500 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -517.914312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.914312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436434 (E_RNA) where: Base-Base interactions energy: -349.831 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.382 local terms energy: -168.223375 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -503.294132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.802155 (E_RNA) where: Base-Base interactions energy: -345.690 where: short stacking energy: -150.603 Base-Backbone interact. energy: 0.339 local terms energy: -160.450557 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 2.508 (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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -477.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517643 (E_RNA) where: Base-Base interactions energy: -330.838 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.012 local terms energy: -148.668603 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -449.030765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.030765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059117 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -124.238 Base-Backbone interact. energy: -1.260 local terms energy: -147.988129 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -395.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.559364 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -102.832 Base-Backbone interact. energy: -1.610 local terms energy: -140.885259 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 5.261 (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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.824169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679170 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.003 local terms energy: -189.052483 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -553.597779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349444 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.693 local terms energy: -181.224240 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -557.336983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983196 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.252 local terms energy: -179.739686 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -52.579 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -546.878342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036324 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -165.887 Base-Backbone interact. energy: -2.085 local terms energy: -177.063515 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -541.589096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446917 (E_RNA) where: Base-Base interactions energy: -364.047 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.702 local terms energy: -178.697728 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725262 (E_RNA) where: Base-Base interactions energy: -352.590 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.272 local terms energy: -176.863485 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -471.445909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.445909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.291575 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -135.076 Base-Backbone interact. energy: 1.525 local terms energy: -159.283421 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -467.611230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.611230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.995189 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.277 local terms energy: -138.987166 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -43.375 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -473.458964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926257 (E_RNA) where: Base-Base interactions energy: -326.876 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.017 local terms energy: -148.033228 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -376.809455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.809455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.715537 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -98.085 Base-Backbone interact. energy: -0.286 local terms energy: -117.513461 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 1.906 (S_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: 141 Temperature: 0.900000 Total energy: -561.739969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812635 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.252 local terms energy: -171.746261 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -549.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315058 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.724 local terms energy: -173.663219 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 1.185 (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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -545.579819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.579819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579164 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.056 local terms energy: -169.038565 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -531.308600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.295969 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.100 local terms energy: -164.239212 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -521.004946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.004946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870577 (E_RNA) where: Base-Base interactions energy: -346.687 where: short stacking energy: -147.468 Base-Backbone interact. energy: -0.074 local terms energy: -175.109168 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -517.955814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.955814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415154 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -153.099 Base-Backbone interact. energy: 0.882 local terms energy: -169.995507 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -486.420310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.420310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149575 (E_RNA) where: Base-Base interactions energy: -333.200 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.275 local terms energy: -154.674115 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -466.031608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.031608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970835 (E_RNA) where: Base-Base interactions energy: -313.302 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.333 local terms energy: -154.002146 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -478.063643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.063643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545510 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -131.411 Base-Backbone interact. energy: 1.239 local terms energy: -156.503050 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -354.340569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706198 (E_RNA) where: Base-Base interactions energy: -239.797 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.047 local terms energy: -120.861324 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 6.366 (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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -576.463994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204413 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.217 local terms energy: -193.502428 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -553.590868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849030 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -162.785 Base-Backbone interact. energy: -1.578 local terms energy: -184.262062 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 2.258 (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: 142 Temperature: 1.000000 Total energy: -558.546714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291427 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.053 local terms energy: -180.044473 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -52.169 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -541.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022440 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.009 local terms energy: -169.677197 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -517.719813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450303 (E_RNA) where: Base-Base interactions energy: -344.814 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.231 local terms energy: -174.405183 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -536.430769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152130 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.380 local terms energy: -167.911761 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -519.849337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760936 (E_RNA) where: Base-Base interactions energy: -360.737 where: short stacking energy: -160.639 Base-Backbone interact. energy: -1.201 local terms energy: -158.823351 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -496.557087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.557087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.676443 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -148.652 Base-Backbone interact. energy: 0.128 local terms energy: -146.108499 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -468.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.473564 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -138.407 Base-Backbone interact. energy: 0.617 local terms energy: -140.489458 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -396.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.163670 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.443 local terms energy: -141.610539 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 4.970 (S_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: 143 Temperature: 0.900000 Total energy: -577.307043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190197 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -180.107 Base-Backbone interact. energy: -0.389 local terms energy: -191.365761 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -56.631 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -571.336305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522630 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.308 local terms energy: -175.895788 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -545.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607673 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.742 local terms energy: -170.718750 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -537.828752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751446 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.294 local terms energy: -169.345131 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.429 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -515.889147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.889147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745198 (E_RNA) where: Base-Base interactions energy: -347.101 where: short stacking energy: -144.946 Base-Backbone interact. energy: -1.628 local terms energy: -168.015718 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -525.464664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250298 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.475 local terms energy: -166.361275 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -52.295 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -493.994458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.883133 (E_RNA) where: Base-Base interactions energy: -341.381 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.115 local terms energy: -153.387723 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -493.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.977445 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.183 local terms energy: -158.499875 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -430.213147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.213147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058977 (E_RNA) where: Base-Base interactions energy: -308.351 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.799 local terms energy: -122.909361 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -391.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.713865 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -102.571 Base-Backbone interact. energy: -2.150 local terms energy: -123.542935 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -573.501693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547834 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.509 local terms energy: -191.242070 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -548.510409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442768 (E_RNA) where: Base-Base interactions energy: -371.327 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.036 local terms energy: -178.080144 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.151 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -544.507652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871256 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -157.836 Base-Backbone interact. energy: -1.585 local terms energy: -176.554981 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 1.364 (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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -537.782630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526792 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -147.697 Base-Backbone interact. energy: 0.171 local terms energy: -172.530635 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -522.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.960389 (E_RNA) where: Base-Base interactions energy: -352.766 where: short stacking energy: -159.998 Base-Backbone interact. energy: 0.389 local terms energy: -171.583437 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -526.767923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.767923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724399 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.015 local terms energy: -162.031786 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -481.627079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.627079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.488239 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -144.271 Base-Backbone interact. energy: 0.065 local terms energy: -149.335240 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -493.391171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.391171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040907 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.019 local terms energy: -166.990572 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -432.010964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.010964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.727571 (E_RNA) where: Base-Base interactions energy: -285.384 where: short stacking energy: -112.985 Base-Backbone interact. energy: -0.149 local terms energy: -148.195035 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -431.167114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.167114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.802788 (E_RNA) where: Base-Base interactions energy: -288.246 where: short stacking energy: -112.860 Base-Backbone interact. energy: 1.541 local terms energy: -145.097230 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.416 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -561.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298727 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.238 local terms energy: -181.013529 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.374266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135743 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.957 local terms energy: -169.910054 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -54.474 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -550.126321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517275 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -160.174 Base-Backbone interact. energy: 0.364 local terms energy: -179.308574 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -541.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.842505 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.137 local terms energy: -173.663534 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -520.887267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.676398 (E_RNA) where: Base-Base interactions energy: -352.758 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.034 local terms energy: -168.884099 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -518.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896634 (E_RNA) where: Base-Base interactions energy: -354.488 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.375 local terms energy: -165.033431 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.495 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -506.299841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.299841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.043162 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.035 local terms energy: -171.657880 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -492.386565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.174891 (E_RNA) where: Base-Base interactions energy: -331.127 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.340 local terms energy: -161.708051 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -420.281926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.281926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.370969 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.002 local terms energy: -137.521781 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -433.647909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.647909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.935380 (E_RNA) where: Base-Base interactions energy: -303.364 where: short stacking energy: -115.198 Base-Backbone interact. energy: 0.203 local terms energy: -131.775158 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.287 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -564.960726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368235 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.522 local terms energy: -185.010000 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -556.968229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372307 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -164.503 Base-Backbone interact. energy: -1.132 local terms energy: -178.113556 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -532.275048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346542 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.063 local terms energy: -156.891720 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -539.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032327 (E_RNA) where: Base-Base interactions energy: -361.236 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.556 local terms energy: -179.240491 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -522.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.011556 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.817 local terms energy: -156.541575 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -511.908176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.908176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269999 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.562 local terms energy: -158.707980 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -500.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732694 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.249 local terms energy: -168.454974 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -503.602172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.602172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313892 (E_RNA) where: Base-Base interactions energy: -345.097 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.564 local terms energy: -159.653367 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -415.338629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.785376 (E_RNA) where: Base-Base interactions energy: -279.264 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.570 local terms energy: -139.951594 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -439.654181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.005298 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -129.385 Base-Backbone interact. energy: 0.196 local terms energy: -131.466332 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -550.033304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774169 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.079 local terms energy: -183.425793 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -559.084988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532811 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.156 local terms energy: -166.357418 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -533.996407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001564 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.773 local terms energy: -164.165967 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -557.089892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296508 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -156.597 Base-Backbone interact. energy: 1.036 local terms energy: -171.000876 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -50.044 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -528.692122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538837 (E_RNA) where: Base-Base interactions energy: -354.303 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.009 local terms energy: -175.227122 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -525.078032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179821 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -156.996 Base-Backbone interact. energy: 0.014 local terms energy: -152.509103 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -484.204075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887852 (E_RNA) where: Base-Base interactions energy: -336.212 where: short stacking energy: -135.024 Base-Backbone interact. energy: 1.031 local terms energy: -149.706896 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.678 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -487.090027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.544310 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -134.539 Base-Backbone interact. energy: 2.410 local terms energy: -156.781382 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -428.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.214212 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.419 local terms energy: -122.437205 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -35.746 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -435.883165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.883165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.898230 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -109.894 Base-Backbone interact. energy: -0.678 local terms energy: -148.962895 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -575.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957226 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.617 local terms energy: -188.291458 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -557.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388075 (E_RNA) where: Base-Base interactions energy: -369.335 where: short stacking energy: -167.184 Base-Backbone interact. energy: -1.073 local terms energy: -188.980362 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 1.824 (S_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: 148 Temperature: 1.000000 Total energy: -545.537779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703589 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -162.520 Base-Backbone interact. energy: 0.286 local terms energy: -183.170504 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 1.166 (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: 148 Temperature: 1.050000 Total energy: -552.481306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029435 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.896 local terms energy: -181.842011 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -54.213 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: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -528.903283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875525 (E_RNA) where: Base-Base interactions energy: -351.983 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.635 local terms energy: -177.257965 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -51.873 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -523.853748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.853748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816192 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.393 local terms energy: -165.682949 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -495.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362723 (E_RNA) where: Base-Base interactions energy: -339.521 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.366 local terms energy: -157.475581 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 2.156 (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: 148 Temperature: 1.250000 Total energy: -466.374580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712984 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.609 local terms energy: -128.609165 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 4.338 (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: 148 Temperature: 1.300000 Total energy: -450.114807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.114807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.503672 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -133.869 Base-Backbone interact. energy: 0.312 local terms energy: -137.808501 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -408.790443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.398998 (E_RNA) where: Base-Base interactions energy: -272.466 where: short stacking energy: -110.531 Base-Backbone interact. energy: -0.590 local terms energy: -137.343337 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -586.863499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677182 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -169.685 Base-Backbone interact. energy: -1.832 local terms energy: -181.788050 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -56.674 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -547.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224281 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.578 local terms energy: -171.362194 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -57.563 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -541.605609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652414 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -153.600 Base-Backbone interact. energy: -1.231 local terms energy: -172.807287 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -536.743827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.743827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597073 (E_RNA) where: Base-Base interactions energy: -362.347 where: short stacking energy: -159.137 Base-Backbone interact. energy: 0.534 local terms energy: -175.784563 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -539.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449351 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.150 local terms energy: -170.949452 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -518.539427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.047289 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.342 local terms energy: -161.309860 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -507.535372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.535372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.600245 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.665 local terms energy: -167.301091 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -480.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303154 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.104 local terms energy: -148.534407 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 6.152 (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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -453.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.780869 (E_RNA) where: Base-Base interactions energy: -301.937 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.632 local terms energy: -154.475462 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -411.536530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.536530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153400 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -106.263 Base-Backbone interact. energy: -1.031 local terms energy: -130.905342 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -576.998139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898525 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -175.953 Base-Backbone interact. energy: -0.445 local terms energy: -186.016312 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -549.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534775 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -161.485 Base-Backbone interact. energy: 0.568 local terms energy: -174.536023 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -51.639 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -540.983566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.276428 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.065 local terms energy: -175.952364 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 1.293 (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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -534.543800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287922 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.465 local terms energy: -163.160147 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -533.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479950 (E_RNA) where: Base-Base interactions energy: -366.481 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.829 local terms energy: -167.170413 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.930 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -523.062105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.062105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.157731 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.042 local terms energy: -164.123199 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -488.612669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.612669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641529 (E_RNA) where: Base-Base interactions energy: -333.899 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.486 local terms energy: -156.256238 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -493.599219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.599219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119218 (E_RNA) where: Base-Base interactions energy: -342.750 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.202 local terms energy: -153.167779 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -444.396075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.396075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.990243 (E_RNA) where: Base-Base interactions energy: -307.785 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.167 local terms energy: -139.038492 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -420.591195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.591195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.943191 (E_RNA) where: Base-Base interactions energy: -279.052 where: short stacking energy: -108.216 Base-Backbone interact. energy: -0.110 local terms energy: -142.781381 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -574.428381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187557 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -173.473 Base-Backbone interact. energy: 1.625 local terms energy: -183.640907 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -56.523 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -553.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484655 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.425 local terms energy: -178.326236 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.589 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -542.309634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771787 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.675 local terms energy: -178.222400 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -537.686366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487471 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -154.743 Base-Backbone interact. energy: 0.860 local terms energy: -178.887115 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -526.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027859 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -152.195 Base-Backbone interact. energy: -1.545 local terms energy: -173.979446 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. 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: -510.042617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259726 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.030 local terms energy: -155.114051 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.998 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -499.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.566472 (E_RNA) where: Base-Base interactions energy: -343.762 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.558 local terms energy: -156.246528 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -483.717177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130034 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.028 local terms energy: -142.005267 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -499.544210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.533757 (E_RNA) where: Base-Base interactions energy: -340.965 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.080 local terms energy: -159.489355 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -412.174113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.174113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.905017 (E_RNA) where: Base-Base interactions energy: -282.352 where: short stacking energy: -104.439 Base-Backbone interact. energy: 0.230 local terms energy: -130.782791 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -30.907 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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -581.332485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344251 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.885 local terms energy: -192.371022 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -560.660429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816485 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.177 local terms energy: -175.253639 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -547.503372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290756 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -159.185 Base-Backbone interact. energy: -1.539 local terms energy: -171.287103 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -534.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230383 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.350 local terms energy: -166.509759 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -522.943887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757213 (E_RNA) where: Base-Base interactions energy: -368.367 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.012 local terms energy: -155.377886 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.097 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -523.528609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364757 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.033 local terms energy: -163.286358 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -531.346065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.414369 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -158.937 Base-Backbone interact. energy: -1.413 local terms energy: -168.905706 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -472.304025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.304025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.417164 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -139.871 Base-Backbone interact. energy: 0.360 local terms energy: -144.138225 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 3.113 (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: 152 Temperature: 1.300000 Total energy: -471.718808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739750 (E_RNA) where: Base-Base interactions energy: -327.945 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.286 local terms energy: -145.508178 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -406.879300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.879300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.521026 (E_RNA) where: Base-Base interactions energy: -271.321 where: short stacking energy: -108.021 Base-Backbone interact. energy: 0.018 local terms energy: -136.218055 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -575.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517608 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.442 local terms energy: -190.588143 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -57.039 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -561.621994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171942 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.016 local terms energy: -176.373656 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -540.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535694 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -166.568 Base-Backbone interact. energy: 1.631 local terms energy: -160.119638 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.507 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -541.625071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544663 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -148.168 Base-Backbone interact. energy: 0.041 local terms energy: -186.981481 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -529.866432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.866432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977597 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.073 local terms energy: -163.028000 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -497.091517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.091517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694438 (E_RNA) where: Base-Base interactions energy: -347.478 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.014 local terms energy: -150.202044 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.531 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: 153 Temperature: 1.200000 Total energy: -490.411986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708321 (E_RNA) where: Base-Base interactions energy: -355.893 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.057 local terms energy: -134.757625 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -486.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.650163 (E_RNA) where: Base-Base interactions energy: -339.456 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.316 local terms energy: -147.878689 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 1.481 (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: 153 Temperature: 1.300000 Total energy: -466.661058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.222985 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.315 local terms energy: -136.567343 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -374.508997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.508997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.542207 (E_RNA) where: Base-Base interactions energy: -257.123 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.417 local terms energy: -118.001736 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -569.872439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714091 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.062 local terms energy: -181.620467 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -555.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997053 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.167 local terms energy: -178.740183 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -556.718180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704690 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -160.783 Base-Backbone interact. energy: 0.076 local terms energy: -180.789654 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -521.166127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532336 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.692 local terms energy: -163.579223 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -539.361042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513969 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.563 local terms energy: -171.485471 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -509.312890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.312890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751307 (E_RNA) where: Base-Base interactions energy: -348.119 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.003 local terms energy: -161.628846 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -53.106 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -474.060857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.692358 (E_RNA) where: Base-Base interactions energy: -323.734 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.284 local terms energy: -150.674676 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.158 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -490.084737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.084737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258937 (E_RNA) where: Base-Base interactions energy: -334.731 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.380 local terms energy: -156.148240 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -474.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437534 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.126 local terms energy: -156.565020 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -418.012721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.012721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.263369 (E_RNA) where: Base-Base interactions energy: -291.450 where: short stacking energy: -121.397 Base-Backbone interact. energy: 1.653 local terms energy: -131.467064 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 3.251 (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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -569.141648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124462 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.286 local terms energy: -182.619180 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -53.887 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -573.983604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779643 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.548 local terms energy: -192.725321 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -552.474711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308453 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -162.909 Base-Backbone interact. energy: -1.234 local terms energy: -178.683094 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -541.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808878 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.012 local terms energy: -178.006377 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -514.813664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.813664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202650 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -132.701 Base-Backbone interact. energy: 0.076 local terms energy: -167.979049 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -513.858545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518927 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.042 local terms energy: -170.838500 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -54.017 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -475.601373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.251231 (E_RNA) where: Base-Base interactions energy: -330.948 where: short stacking energy: -137.528 Base-Backbone interact. energy: 1.025 local terms energy: -147.327912 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -486.790190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562849 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -135.577 Base-Backbone interact. energy: 0.387 local terms energy: -159.131079 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -482.191273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.191273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.808204 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.531 local terms energy: -146.791316 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.551 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -428.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.104998 (E_RNA) where: Base-Base interactions energy: -294.073 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.046 local terms energy: -136.985888 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -569.355124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815552 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.092 local terms energy: -181.430576 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -59.029 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -555.876012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806536 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.124 local terms energy: -176.361693 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -56.227 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -543.299989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.249074 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.582 local terms energy: -168.656934 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -539.731751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341107 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.020 local terms energy: -179.557652 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -53.904 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -519.237755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.235612 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -150.093 Base-Backbone interact. energy: 0.803 local terms energy: -150.554158 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -492.475203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.475203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483525 (E_RNA) where: Base-Base interactions energy: -350.738 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.437 local terms energy: -143.308629 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -490.451155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033878 (E_RNA) where: Base-Base interactions energy: -332.730 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.912 local terms energy: -160.392087 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -484.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283617 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.093 local terms energy: -152.816407 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -472.050344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.050344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712637 (E_RNA) where: Base-Base interactions energy: -320.850 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.209 local terms energy: -152.653385 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -405.625412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.104573 (E_RNA) where: Base-Base interactions energy: -283.056 where: short stacking energy: -101.764 Base-Backbone interact. energy: 0.322 local terms energy: -124.370518 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 1.479 (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: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -571.589702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357563 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.285 local terms energy: -189.493724 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 1.768 (S_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: 157 Temperature: 0.950000 Total energy: -562.777853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628594 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -163.403 Base-Backbone interact. energy: 1.442 local terms energy: -177.703438 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.174 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -554.392568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452626 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.716 local terms energy: -174.833223 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -53.686 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -534.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.756234 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.093 local terms energy: -155.053958 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -530.105327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.105327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430120 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.833 local terms energy: -168.350108 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -496.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.678495 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.035 local terms energy: -173.895609 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.949 (S_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: 157 Temperature: 1.200000 Total energy: -509.754724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.754724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305743 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.316 local terms energy: -161.975989 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -500.148974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402828 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.019 local terms energy: -156.048211 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 1.254 (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: 157 Temperature: 1.300000 Total energy: -454.608710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.721253 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.366 local terms energy: -129.490315 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -387.526115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.002655 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -96.982 Base-Backbone interact. energy: 0.671 local terms energy: -129.640253 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -563.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313125 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.097 local terms energy: -178.585222 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -554.742212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345908 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.004 local terms energy: -177.577016 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -563.525556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763833 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.235 local terms energy: -182.703020 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -518.873297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.642308 (E_RNA) where: Base-Base interactions energy: -355.898 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.867 local terms energy: -162.877500 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -520.644889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.644889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142592 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -144.948 Base-Backbone interact. energy: -1.175 local terms energy: -163.207053 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -500.049308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.004396 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -125.287 Base-Backbone interact. energy: -1.765 local terms energy: -156.687169 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -510.478490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076683 (E_RNA) where: Base-Base interactions energy: -342.750 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.110 local terms energy: -168.217036 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -500.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491017 (E_RNA) where: Base-Base interactions energy: -346.565 where: short stacking energy: -143.871 Base-Backbone interact. energy: -1.359 local terms energy: -154.567047 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 2.352 (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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -442.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697624 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.123 local terms energy: -131.259080 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -457.432498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.432498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432382 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.245 local terms energy: -125.688793 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -39.044 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -558.152461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981799 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.226 local terms energy: -178.987218 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -566.017325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670774 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.863 local terms energy: -176.469366 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -534.165518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285560 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.126 local terms energy: -171.307064 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -535.913156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.794977 (E_RNA) where: Base-Base interactions energy: -355.791 where: short stacking energy: -157.233 Base-Backbone interact. energy: 1.361 local terms energy: -182.364865 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -531.987851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160580 (E_RNA) where: Base-Base interactions energy: -365.159 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.061 local terms energy: -167.941226 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -500.873463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373404 (E_RNA) where: Base-Base interactions energy: -335.940 where: short stacking energy: -134.787 Base-Backbone interact. energy: 0.442 local terms energy: -165.875058 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -494.224052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735782 (E_RNA) where: Base-Base interactions energy: -338.118 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.036 local terms energy: -156.581736 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -50.784 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -502.212346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525899 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -139.766 Base-Backbone interact. energy: 0.513 local terms energy: -159.059033 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 1.314 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -424.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.254977 (E_RNA) where: Base-Base interactions energy: -275.260 where: short stacking energy: -111.830 Base-Backbone interact. energy: -1.070 local terms energy: -149.924687 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -413.648155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389056 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.787 local terms energy: -133.696837 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -572.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138612 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.779 local terms energy: -183.522279 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -558.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389582 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.063 local terms energy: -187.437585 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -556.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698469 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.555 local terms energy: -189.043539 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -529.973615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631593 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.096 local terms energy: -162.900094 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -516.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906830 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -130.716 Base-Backbone interact. energy: -1.217 local terms energy: -174.280195 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -512.890392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451718 (E_RNA) where: Base-Base interactions energy: -351.968 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.622 local terms energy: -160.861457 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -48.818 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -510.041837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.041837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813750 (E_RNA) where: Base-Base interactions energy: -349.343 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.154 local terms energy: -162.315965 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.643489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.643489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281066 (E_RNA) where: Base-Base interactions energy: -349.366 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.455 local terms energy: -164.459677 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -439.464200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.464200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.153069 (E_RNA) where: Base-Base interactions energy: -301.628 where: short stacking energy: -123.770 Base-Backbone interact. energy: 1.841 local terms energy: -140.366144 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -438.121401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.185461 (E_RNA) where: Base-Base interactions energy: -298.117 where: short stacking energy: -117.759 Base-Backbone interact. energy: 0.599 local terms energy: -141.666861 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -573.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431256 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -171.895 Base-Backbone interact. energy: -3.273 local terms energy: -182.813364 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -60.714 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -570.334723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537570 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -165.246 Base-Backbone interact. energy: 1.467 local terms energy: -178.764722 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -541.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749657 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.031 local terms energy: -168.395210 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -549.679699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761553 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.549 local terms energy: -195.485101 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -532.274437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.274437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255540 (E_RNA) where: Base-Base interactions energy: -364.226 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.070 local terms energy: -168.959983 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -499.223561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.901842 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.194 local terms energy: -157.087910 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -490.786770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167488 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.705 local terms energy: -144.988486 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -431.870936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.870936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.699339 (E_RNA) where: Base-Base interactions energy: -284.058 where: short stacking energy: -118.490 Base-Backbone interact. energy: -1.055 local terms energy: -147.586366 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -37.134 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -490.857959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.857959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184455 (E_RNA) where: Base-Base interactions energy: -344.862 where: short stacking energy: -146.659 Base-Backbone interact. energy: 1.128 local terms energy: -148.449994 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.777 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -424.555438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.555438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728394 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.266 local terms energy: -144.231823 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -582.224558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448711 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.008 local terms energy: -192.400546 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -557.859239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658133 (E_RNA) where: Base-Base interactions energy: -398.636 where: short stacking energy: -166.984 Base-Backbone interact. energy: -1.298 local terms energy: -158.723729 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.413469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015507 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.658 local terms energy: -174.854227 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -543.890806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316360 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.404 local terms energy: -170.345572 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -52.505 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -534.736352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278665 (E_RNA) where: Base-Base interactions energy: -361.578 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.007 local terms energy: -173.693257 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -493.306126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965566 (E_RNA) where: Base-Base interactions energy: -343.840 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.556 local terms energy: -149.569600 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 1.659 (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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -513.183956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.183956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.363045 (E_RNA) where: Base-Base interactions energy: -345.769 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.040 local terms energy: -168.553966 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -445.164677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.164677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.477443 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.716 local terms energy: -139.428258 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -34.235 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: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -464.288427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.288427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737165 (E_RNA) where: Base-Base interactions energy: -308.283 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.035 local terms energy: -156.419146 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -42.934 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -428.585132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.225583 (E_RNA) where: Base-Base interactions energy: -294.335 where: short stacking energy: -119.800 Base-Backbone interact. energy: 2.945 local terms energy: -138.835390 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -571.348145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710608 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.068 local terms energy: -182.827715 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -565.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659891 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.196 local terms energy: -171.275378 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -547.777702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857769 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.116 local terms energy: -168.238514 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.558395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307262 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -155.519 Base-Backbone interact. energy: 0.166 local terms energy: -170.589916 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115283 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.020 local terms energy: -174.928697 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -502.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887156 (E_RNA) where: Base-Base interactions energy: -336.560 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.288 local terms energy: -167.039129 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -498.459340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877652 (E_RNA) where: Base-Base interactions energy: -344.031 where: short stacking energy: -151.236 Base-Backbone interact. energy: -1.197 local terms energy: -153.650608 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -43.733 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -447.792392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.616948 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.250 local terms energy: -141.299248 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -432.218687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.218687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.343784 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.340 local terms energy: -139.180219 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -415.589569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.589569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.516782 (E_RNA) where: Base-Base interactions energy: -285.531 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.300 local terms energy: -130.686469 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -568.664158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648629 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -176.123 Base-Backbone interact. energy: -0.299 local terms energy: -186.735864 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -568.702456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525318 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.598 local terms energy: -187.344655 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -550.898866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180368 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -163.166 Base-Backbone interact. energy: 0.555 local terms energy: -178.514081 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -532.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.542772 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.575 local terms energy: -170.080014 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -532.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.630687 (E_RNA) where: Base-Base interactions energy: -358.564 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.293 local terms energy: -174.773700 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -502.206593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514293 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -142.879 Base-Backbone interact. energy: 1.592 local terms energy: -167.144966 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -511.518659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.285389 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.013 local terms energy: -161.443231 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -447.161438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.161438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.067071 (E_RNA) where: Base-Base interactions energy: -284.762 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.924 local terms energy: -162.380456 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -439.281836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.756112 (E_RNA) where: Base-Base interactions energy: -293.185 where: short stacking energy: -128.059 Base-Backbone interact. energy: 0.461 local terms energy: -148.031982 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -379.039081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.039081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295367 (E_RNA) where: Base-Base interactions energy: -284.457 where: short stacking energy: -106.085 Base-Backbone interact. energy: 0.684 local terms energy: -96.521758 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -569.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320855 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.966 local terms energy: -184.308987 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -567.546470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406802 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.012 local terms energy: -194.704932 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -541.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288135 (E_RNA) where: Base-Base interactions energy: -366.141 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.093 local terms energy: -176.053957 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -524.048500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146359 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.760 local terms energy: -157.949412 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -529.793617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142788 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.517 local terms energy: -163.817148 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -519.093495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.093495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.639187 (E_RNA) where: Base-Base interactions energy: -346.772 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.201 local terms energy: -172.665458 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.726 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -498.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330409 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.196 local terms energy: -155.269122 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -46.105 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: 165 Temperature: 1.250000 Total energy: -463.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.371907 (E_RNA) where: Base-Base interactions energy: -328.430 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.730 local terms energy: -135.211545 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -451.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913558 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.369 local terms energy: -148.492294 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -39.095 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -363.595053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091725 (E_RNA) where: Base-Base interactions energy: -259.402 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.582 local terms energy: -106.108127 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -586.539467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136109 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -181.432 Base-Backbone interact. energy: -0.457 local terms energy: -194.397735 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -560.328596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609273 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -166.656 Base-Backbone interact. energy: 0.524 local terms energy: -176.818864 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -539.257232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728394 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.170 local terms energy: -163.678693 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 1.471 (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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -522.736848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390043 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.135 local terms energy: -163.102739 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.390 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -530.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.858528 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.090 local terms energy: -180.074171 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -522.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194217 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.100 local terms energy: -157.994789 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -500.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338483 (E_RNA) where: Base-Base interactions energy: -338.124 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.080 local terms energy: -163.134829 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -44.314 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -445.965510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476553 (E_RNA) where: Base-Base interactions energy: -307.703 where: short stacking energy: -119.610 Base-Backbone interact. energy: -1.045 local terms energy: -139.727898 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -435.094495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734653 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.107 local terms energy: -140.626642 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.366 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: 166 Temperature: 1.350000 Total energy: -418.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.532656 (E_RNA) where: Base-Base interactions energy: -273.862 where: short stacking energy: -112.280 Base-Backbone interact. energy: 0.976 local terms energy: -147.646455 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -582.440365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.440365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767733 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.154 local terms energy: -178.724954 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.281 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -547.578434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282037 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.275 local terms energy: -174.250646 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -550.059482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875099 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.031 local terms energy: -183.579938 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -546.731222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461881 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -158.004 Base-Backbone interact. energy: -1.204 local terms energy: -180.720805 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 1.731 (S_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: 167 Temperature: 1.100000 Total energy: -537.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761175 (E_RNA) where: Base-Base interactions energy: -362.050 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.757 local terms energy: -175.953402 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -499.891264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.891264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.131643 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.164 local terms energy: -165.015479 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -503.890616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446486 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.006 local terms energy: -160.624646 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -441.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.557628 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.094 local terms energy: -137.813455 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. 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: -435.924559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.924559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.662957 (E_RNA) where: Base-Base interactions energy: -295.542 where: short stacking energy: -115.789 Base-Backbone interact. energy: -1.118 local terms energy: -140.002283 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.453 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -368.790409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.790409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702647 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -99.613 Base-Backbone interact. energy: 0.441 local terms energy: -112.801619 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -579.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317019 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.662 local terms energy: -192.744491 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 1.188 (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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -559.968054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836103 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.017 local terms energy: -185.933103 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -51.362 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -560.536360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125733 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.232 local terms energy: -178.517538 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -556.418112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039950 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.719 local terms energy: -172.882567 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -49.637 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -538.565577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901186 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.042 local terms energy: -171.859207 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -515.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223215 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.043 local terms energy: -157.458839 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -495.247425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.247425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627988 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.093 local terms energy: -147.563785 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -452.331343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.331343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656354 (E_RNA) where: Base-Base interactions energy: -304.063 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.496 local terms energy: -149.097060 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -414.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.541841 (E_RNA) where: Base-Base interactions energy: -278.022 where: short stacking energy: -106.327 Base-Backbone interact. energy: 3.093 local terms energy: -139.613279 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -32.963 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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -400.478200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.843451 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -107.280 Base-Backbone interact. energy: 1.075 local terms energy: -135.896486 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -578.541941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525605 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.544 local terms energy: -200.178635 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -563.305964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445241 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.965 local terms energy: -178.416629 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 1.139 (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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -558.468910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351797 (E_RNA) where: Base-Base interactions energy: -376.578 where: short stacking energy: -172.054 Base-Backbone interact. energy: 2.331 local terms energy: -185.105048 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -56.351 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -533.745520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949618 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.046 local terms energy: -183.695046 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -505.219415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.219415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031480 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.184 local terms energy: -152.193713 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -514.028011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.906011 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -146.936 Base-Backbone interact. energy: 1.441 local terms energy: -161.091406 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -505.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900459 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.870 local terms energy: -157.045079 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -444.569777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.569777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.754814 (E_RNA) where: Base-Base interactions energy: -305.007 where: short stacking energy: -117.501 Base-Backbone interact. energy: -1.597 local terms energy: -139.150979 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.185 (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: 169 Temperature: 1.300000 Total energy: -412.629308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.629308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932930 (E_RNA) where: Base-Base interactions energy: -269.181 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.493 local terms energy: -145.258413 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.136990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.136990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.260087 (E_RNA) where: Base-Base interactions energy: -291.378 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.159 local terms energy: -132.723416 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -582.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446927 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.078 local terms energy: -192.337039 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -556.668881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.668881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423278 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.013 local terms energy: -178.998229 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -548.242132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018747 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.328 local terms energy: -183.381485 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -57.960 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -535.765062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.040864 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -162.997 Base-Backbone interact. energy: 1.247 local terms energy: -172.823465 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.806 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: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -525.007390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571186 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -149.699 Base-Backbone interact. energy: -1.572 local terms energy: -164.158062 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.944 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -508.352348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111564 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.298 local terms energy: -166.927606 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -45.662 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -499.276493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842110 (E_RNA) where: Base-Base interactions energy: -349.010 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.024 local terms energy: -150.808411 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.573 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -470.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.109997 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.031 local terms energy: -150.482229 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.190 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -441.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.271775 (E_RNA) where: Base-Base interactions energy: -312.756 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.077 local terms energy: -130.438308 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -39.219 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -407.281516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.281516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.659442 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -110.869 Base-Backbone interact. energy: -1.009 local terms energy: -134.317978 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 1.378 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.108239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943768 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -180.251 Base-Backbone interact. energy: -1.078 local terms energy: -181.509723 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -551.961660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507667 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.027 local terms energy: -179.464566 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -555.064678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044518 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -158.927 Base-Backbone interact. energy: -1.586 local terms energy: -177.972824 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 1.980 (S_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: -533.100211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666890 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.208 local terms energy: -174.778392 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -45.739 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -525.771486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755482 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -144.196 Base-Backbone interact. energy: 0.168 local terms energy: -166.175240 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -489.918415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.918415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655953 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.040 local terms energy: -157.888417 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. 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: -495.147815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403978 (E_RNA) where: Base-Base interactions energy: -345.283 where: short stacking energy: -143.706 Base-Backbone interact. energy: 0.635 local terms energy: -150.755738 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.031 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -466.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480170 (E_RNA) where: Base-Base interactions energy: -326.637 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.677 local terms energy: -141.165798 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -454.233418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.233418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.156338 (E_RNA) where: Base-Base interactions energy: -301.572 where: short stacking energy: -116.318 Base-Backbone interact. energy: -2.101 local terms energy: -156.482803 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 5.923 (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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -406.471504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.356940 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.298 local terms energy: -137.370018 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.659 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -573.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705888 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.005 local terms energy: -186.364447 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -57.337 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -552.384708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078038 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.414 local terms energy: -175.766829 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.173 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -543.344286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007732 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.867 local terms energy: -172.115364 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -534.850191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.201298 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -157.741 Base-Backbone interact. energy: -1.263 local terms energy: -167.937471 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -505.750866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.679454 (E_RNA) where: Base-Base interactions energy: -341.336 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.100 local terms energy: -165.243782 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -517.983104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699224 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.118 local terms energy: -160.469330 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -489.073717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730993 (E_RNA) where: Base-Base interactions energy: -340.471 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.399 local terms energy: -150.861729 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -459.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.774903 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -132.792 Base-Backbone interact. energy: 0.673 local terms energy: -148.825202 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -450.523607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.523607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.077212 (E_RNA) where: Base-Base interactions energy: -317.403 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.509 local terms energy: -138.165117 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -405.202763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.202763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.141037 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.293 local terms energy: -134.578547 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -573.369226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585893 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -176.152 Base-Backbone interact. energy: -1.167 local terms energy: -181.181463 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -54.552 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: 173 Temperature: 0.950000 Total energy: -551.430972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.435130 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.492 local terms energy: -170.940324 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -545.585474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839915 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -163.578 Base-Backbone interact. energy: 0.764 local terms energy: -174.532695 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -52.708 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -543.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692650 (E_RNA) where: Base-Base interactions energy: -376.430 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.750 local terms energy: -168.512891 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -517.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796047 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.142 local terms energy: -168.575571 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -524.387343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.387343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116356 (E_RNA) where: Base-Base interactions energy: -356.630 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.077 local terms energy: -168.408784 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -502.975014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122585 (E_RNA) where: Base-Base interactions energy: -338.025 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.723 local terms energy: -166.820412 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -473.593677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.538377 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.137 local terms energy: -144.522423 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -433.701555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.701555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956824 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.326 local terms energy: -140.374456 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -441.253043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.114489 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.097 local terms energy: -142.776758 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -43.144 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -585.177021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093405 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -174.621 Base-Backbone interact. energy: 0.225 local terms energy: -181.653740 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -556.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691242 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.001 local terms energy: -178.522492 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -57.892 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -543.535319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.645863 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -164.067 Base-Backbone interact. energy: 0.049 local terms energy: -170.555122 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -540.824709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.824709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271040 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -156.967 Base-Backbone interact. energy: 1.267 local terms energy: -187.098484 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -523.397471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526460 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.665 local terms energy: -158.379104 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -507.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.777627 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.412 local terms energy: -154.092317 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -494.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189314 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -159.901 Base-Backbone interact. energy: 0.709 local terms energy: -143.364141 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -483.443816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.348120 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.031 local terms energy: -156.091269 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -464.269701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.686029 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.120 local terms energy: -136.871922 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -43.965 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -411.454489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.454489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.835668 (E_RNA) where: Base-Base interactions energy: -292.205 where: short stacking energy: -116.798 Base-Backbone interact. energy: 0.105 local terms energy: -119.735005 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -31.108 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -577.343235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374083 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -178.846 Base-Backbone interact. energy: -0.157 local terms energy: -183.703982 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -58.129 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -564.380963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626581 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.060 local terms energy: -184.020598 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -55.186 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -544.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812993 (E_RNA) where: Base-Base interactions energy: -363.591 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.163 local terms energy: -182.058886 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -551.623353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971622 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.525 local terms energy: -183.742075 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -512.951661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468027 (E_RNA) where: Base-Base interactions energy: -340.924 where: short stacking energy: -141.395 Base-Backbone interact. energy: -1.293 local terms energy: -172.251904 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -515.895082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435615 (E_RNA) where: Base-Base interactions energy: -347.308 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.005 local terms energy: -169.122402 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -500.716572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.709878 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.707 local terms energy: -166.311170 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -507.622256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.570597 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.748 local terms energy: -152.671139 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -451.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347585 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -130.899 Base-Backbone interact. energy: 0.265 local terms energy: -144.197103 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -39.589 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -401.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.518730 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -113.882 Base-Backbone interact. energy: 1.235 local terms energy: -132.283885 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -578.749062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594490 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.715 local terms energy: -182.881348 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -54.113 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -571.617651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596403 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.015 local terms energy: -186.488659 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -56.446 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532704 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.587 local terms energy: -177.281436 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -50.620 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -546.315223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.026041 (E_RNA) where: Base-Base interactions energy: -374.683 where: short stacking energy: -166.284 Base-Backbone interact. energy: -1.687 local terms energy: -170.656248 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -518.469497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819222 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.182 local terms energy: -170.187707 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -535.765084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259549 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.160 local terms energy: -173.598328 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -487.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.956392 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.914 local terms energy: -150.648318 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -484.129991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504718 (E_RNA) where: Base-Base interactions energy: -337.368 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.253 local terms energy: -147.883402 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -422.800004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.800004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.816736 (E_RNA) where: Base-Base interactions energy: -290.657 where: short stacking energy: -104.672 Base-Backbone interact. energy: 0.589 local terms energy: -133.748635 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.199 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -406.168785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.168785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.086363 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -101.246 Base-Backbone interact. energy: -0.876 local terms energy: -138.639333 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.930 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -568.303494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880345 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.017 local terms energy: -181.321148 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -566.463565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008126 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -167.867 Base-Backbone interact. energy: -1.034 local terms energy: -178.445175 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -54.744 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -551.109771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579610 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.962 local terms energy: -171.966339 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -518.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.073858 (E_RNA) where: Base-Base interactions energy: -350.463 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.455 local terms energy: -169.155451 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -510.112402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.112402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925728 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.155 local terms energy: -158.889333 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -51.223 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -520.632391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550679 (E_RNA) where: Base-Base interactions energy: -359.350 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.188 local terms energy: -162.012751 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -500.880046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.750933 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.012 local terms energy: -161.533400 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -51.961 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -496.535843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.535843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166705 (E_RNA) where: Base-Base interactions energy: -343.711 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.382 local terms energy: -154.073705 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 1.631 (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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -460.780563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.780563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996281 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.630 local terms energy: -146.556551 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -424.553482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.553482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963577 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.679 local terms energy: -122.385582 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -578.417891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625875 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.378 local terms energy: -191.918817 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -560.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653138 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.135 local terms energy: -179.866613 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -55.854 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -548.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.653433 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.038 local terms energy: -165.006787 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -532.448463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019240 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.053 local terms energy: -160.240909 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -532.862423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904978 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.038 local terms energy: -158.911092 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -534.148198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303710 (E_RNA) where: Base-Base interactions energy: -359.990 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.204 local terms energy: -175.109813 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -508.934499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901761 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.117 local terms energy: -167.182455 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -473.183456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.183456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239046 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.149 local terms energy: -142.481078 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -462.543095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050808 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.687 local terms energy: -153.572267 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -472.503998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.503998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.949273 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -137.250 Base-Backbone interact. energy: 0.212 local terms energy: -133.935506 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -44.835 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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -577.609467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795984 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.415 local terms energy: -182.789205 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -555.099640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596801 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.296 local terms energy: -181.763597 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -552.940427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751373 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.796 local terms energy: -175.643472 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -541.000979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263170 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.185 local terms energy: -174.017908 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.769 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -520.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089447 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -156.619 Base-Backbone interact. energy: 0.058 local terms energy: -166.025595 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -521.959834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087235 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.872 local terms energy: -148.540626 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 1.127 (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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -490.556768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.670665 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -133.900 Base-Backbone interact. energy: 0.166 local terms energy: -152.029437 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -520.075840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480861 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -150.041 Base-Backbone interact. energy: 1.350 local terms energy: -169.982291 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -429.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.019133 (E_RNA) where: Base-Base interactions energy: -284.558 where: short stacking energy: -118.779 Base-Backbone interact. energy: -1.200 local terms energy: -147.261336 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -443.395192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.395192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.332635 (E_RNA) where: Base-Base interactions energy: -303.817 where: short stacking energy: -122.725 Base-Backbone interact. energy: 0.769 local terms energy: -141.284752 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -583.884229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188776 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.237 local terms energy: -188.555982 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -55.353 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -572.655818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292542 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.120 local terms energy: -175.449913 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -56.286 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -566.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722792 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.627 local terms energy: -180.958779 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -56.852 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -546.150518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808727 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.068 local terms energy: -176.757828 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -527.084948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.084948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174584 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.810 local terms energy: -172.187125 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -511.534105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.534105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717966 (E_RNA) where: Base-Base interactions energy: -348.463 where: short stacking energy: -152.137 Base-Backbone interact. energy: 1.072 local terms energy: -165.326680 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -507.874942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.742486 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.827 local terms energy: -151.396076 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -49.283 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -475.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967080 (E_RNA) where: Base-Base interactions energy: -316.465 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.027 local terms energy: -160.475246 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 1.378 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -432.502909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347467 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.103 local terms energy: -133.635321 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -426.959207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.959207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100005 (E_RNA) where: Base-Base interactions energy: -298.679 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.383 local terms energy: -129.037845 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -584.099463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503702 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.038 local terms energy: -182.781065 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -564.663676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557236 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.460 local terms energy: -185.849942 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -547.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617577 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.047 local terms energy: -177.576972 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -559.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984869 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.090 local terms energy: -172.246426 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.991 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: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -517.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236946 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.489 local terms energy: -169.156763 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.212705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.761525 (E_RNA) where: Base-Base interactions energy: -352.886 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.087 local terms energy: -168.788210 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -487.641690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.732662 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.095 local terms energy: -151.033911 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -444.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.195666 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.622 local terms energy: -139.648083 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -33.273 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -465.209586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.209586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423997 (E_RNA) where: Base-Base interactions energy: -315.562 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.189 local terms energy: -150.673105 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.214 (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: 181 Temperature: 1.350000 Total energy: -444.030834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.030834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683287 (E_RNA) where: Base-Base interactions energy: -303.893 where: short stacking energy: -122.539 Base-Backbone interact. energy: 1.811 local terms energy: -147.601883 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 5.652 (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: 182 Temperature: 0.900000 Total energy: -578.570718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763339 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -170.295 Base-Backbone interact. energy: -1.024 local terms energy: -185.165140 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -560.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611217 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.392 local terms energy: -176.043156 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -541.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.815416 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.703 local terms energy: -168.359501 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -46.977 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -538.890893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.890893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.631493 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.006 local terms energy: -169.485326 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -535.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102529 (E_RNA) where: Base-Base interactions energy: -365.934 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.624 local terms energy: -169.544116 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -509.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648207 (E_RNA) where: Base-Base interactions energy: -343.794 where: short stacking energy: -137.246 Base-Backbone interact. energy: -0.070 local terms energy: -166.784983 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -493.247179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.247179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086650 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.896 local terms energy: -139.493304 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -43.086 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: 182 Temperature: 1.250000 Total energy: -427.743880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.743880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.692812 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.454 local terms energy: -124.313829 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -486.272073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.272073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.801241 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -136.977 Base-Backbone interact. energy: 0.343 local terms energy: -140.226115 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 3.529 (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: 182 Temperature: 1.350000 Total energy: -469.327805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695418 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.171 local terms energy: -146.915453 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -569.914305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858751 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.818 local terms energy: -177.500001 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -549.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146403 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.053 local terms energy: -173.540052 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -546.680040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087318 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -152.478 Base-Backbone interact. energy: 0.139 local terms energy: -177.060888 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -546.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974438 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -178.264 Base-Backbone interact. energy: -0.571 local terms energy: -171.187836 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -525.085754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439051 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -151.868 Base-Backbone interact. energy: 0.156 local terms energy: -165.529997 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -526.084740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.084740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529464 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.131 local terms energy: -160.319605 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -511.840608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.840608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390296 (E_RNA) where: Base-Base interactions energy: -357.274 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.388 local terms energy: -154.727622 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -44.830 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -481.931116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.931116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.637388 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.894 local terms energy: -172.062484 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 1.706 (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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -415.380396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.380396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.513590 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -110.311 Base-Backbone interact. energy: 4.984 local terms energy: -128.889856 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 2.133 (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: 183 Temperature: 1.350000 Total energy: -464.627402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.627402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.886819 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.506 local terms energy: -153.200771 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -570.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728628 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -174.264 Base-Backbone interact. energy: -1.240 local terms energy: -183.418344 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -58.964 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -564.037810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880814 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.146 local terms energy: -183.784132 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -546.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496621 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -163.053 Base-Backbone interact. energy: -1.782 local terms energy: -174.930007 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -53.848 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -537.590532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.212332 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.460 local terms energy: -163.842881 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -528.487752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086870 (E_RNA) where: Base-Base interactions energy: -367.102 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.306 local terms energy: -162.679127 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -523.716585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.302749 (E_RNA) where: Base-Base interactions energy: -361.478 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.021 local terms energy: -163.803809 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -491.253904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784355 (E_RNA) where: Base-Base interactions energy: -336.858 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.032 local terms energy: -154.894995 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -503.483824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191566 (E_RNA) where: Base-Base interactions energy: -342.043 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.089 local terms energy: -162.058801 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -51.538 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -433.951680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.951680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.835906 (E_RNA) where: Base-Base interactions energy: -285.935 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.705 local terms energy: -148.195530 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -415.993867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.993867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.562839 (E_RNA) where: Base-Base interactions energy: -282.947 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.157 local terms energy: -134.458679 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 1.569 (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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -574.068610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989556 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.965 local terms energy: -182.171887 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -564.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243375 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.001 local terms energy: -179.933700 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -537.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178078 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.151 local terms energy: -177.928739 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -54.116 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -544.880747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745878 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.105 local terms energy: -173.870703 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -523.188438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363379 (E_RNA) where: Base-Base interactions energy: -350.058 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.056 local terms energy: -173.249149 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -519.565330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479639 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.013 local terms energy: -165.497566 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -487.787974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573436 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.017 local terms energy: -151.769877 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -493.031912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849533 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.455 local terms energy: -159.487641 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -425.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.763019 (E_RNA) where: Base-Base interactions energy: -293.234 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.372 local terms energy: -133.156951 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.484 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -434.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.446095 (E_RNA) where: Base-Base interactions energy: -304.854 where: short stacking energy: -123.113 Base-Backbone interact. energy: -1.241 local terms energy: -130.351053 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -573.469570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643308 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.907 local terms energy: -187.580080 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -566.972252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488768 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -155.334 Base-Backbone interact. energy: 3.536 local terms energy: -192.159134 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -557.214094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601203 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.949 local terms energy: -173.620878 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -527.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069758 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.692 local terms energy: -165.372743 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 2.005 (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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -533.460036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.152382 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.029 local terms energy: -178.178133 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -500.788414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937995 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.868 local terms energy: -168.020133 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -490.416027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.175391 (E_RNA) where: Base-Base interactions energy: -331.205 where: short stacking energy: -147.909 Base-Backbone interact. energy: 0.795 local terms energy: -160.765615 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -494.323103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208178 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.376 local terms energy: -173.242658 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -420.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.169004 (E_RNA) where: Base-Base interactions energy: -283.726 where: short stacking energy: -108.526 Base-Backbone interact. energy: -1.178 local terms energy: -137.265131 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -422.135600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.271939 (E_RNA) where: Base-Base interactions energy: -298.265 where: short stacking energy: -122.119 Base-Backbone interact. energy: -1.106 local terms energy: -123.900428 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -577.992303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442942 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.069 local terms energy: -192.802488 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -58.495 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -553.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749421 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.013 local terms energy: -174.894699 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -544.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395100 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.043 local terms energy: -174.891176 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.668 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -530.004025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777147 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.397 local terms energy: -164.034609 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -53.209 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -525.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755332 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -153.104 Base-Backbone interact. energy: -1.114 local terms energy: -157.116347 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -496.894436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328286 (E_RNA) where: Base-Base interactions energy: -353.556 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.499 local terms energy: -145.273416 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -492.722008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064039 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.723 local terms energy: -145.861149 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -501.495416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.090252 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -150.773 Base-Backbone interact. energy: 1.051 local terms energy: -161.207569 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -53.438 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -452.641514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.641514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373587 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -125.726 Base-Backbone interact. energy: -1.220 local terms energy: -139.947361 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -433.779982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.818307 (E_RNA) where: Base-Base interactions energy: -293.559 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.147 local terms energy: -141.112158 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -562.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108330 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.384 local terms energy: -177.397668 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.107 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -548.239212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544902 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.059 local terms energy: -173.147001 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -554.942457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392465 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -163.473 Base-Backbone interact. energy: 0.375 local terms energy: -159.959287 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -545.339251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.339251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523621 (E_RNA) where: Base-Base interactions energy: -361.394 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.614 local terms energy: -184.515277 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -537.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066732 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.007 local terms energy: -173.067182 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -508.922226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666937 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.034 local terms energy: -169.709324 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -495.716633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.716633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496333 (E_RNA) where: Base-Base interactions energy: -345.148 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.236 local terms energy: -151.112391 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -484.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360371 (E_RNA) where: Base-Base interactions energy: -326.793 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.135 local terms energy: -157.432639 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -452.726865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.726865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548527 (E_RNA) where: Base-Base interactions energy: -301.467 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.248 local terms energy: -152.833506 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -408.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.511329 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -110.274 Base-Backbone interact. energy: 1.333 local terms energy: -124.625939 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -565.685221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453302 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.603 local terms energy: -183.829306 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. 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: -564.310453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908628 (E_RNA) where: Base-Base interactions energy: -389.038 where: short stacking energy: -161.960 Base-Backbone interact. energy: 0.154 local terms energy: -176.024619 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -53.043 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -547.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661329 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.004 local terms energy: -184.153041 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -536.910055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479012 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.795 local terms energy: -176.458934 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -528.590815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.590815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148375 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.364 local terms energy: -168.123105 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.752918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289620 (E_RNA) where: Base-Base interactions energy: -342.490 where: short stacking energy: -144.942 Base-Backbone interact. energy: 0.145 local terms energy: -157.943765 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 1.537 (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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -496.545104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673475 (E_RNA) where: Base-Base interactions energy: -340.339 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.634 local terms energy: -157.699842 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 2.128 (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: 189 Temperature: 1.250000 Total energy: -486.710813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.150897 (E_RNA) where: Base-Base interactions energy: -338.574 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.297 local terms energy: -148.279797 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -430.055228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.055228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597697 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.130 local terms energy: -133.523832 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -36.486 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -424.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.184184 (E_RNA) where: Base-Base interactions energy: -288.624 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.199 local terms energy: -137.361335 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -570.117846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517127 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.687 local terms energy: -182.528339 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -567.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273574 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -156.399 Base-Backbone interact. energy: -1.474 local terms energy: -173.790779 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -562.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776404 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.598 local terms energy: -181.485265 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 2.550 (S_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: 190 Temperature: 1.050000 Total energy: -555.403216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362438 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.948 local terms energy: -187.436924 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.959 (S_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: 190 Temperature: 1.100000 Total energy: -527.110408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636474 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.661 local terms energy: -167.541697 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -521.055592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728572 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.259 local terms energy: -161.892384 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -500.339896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918631 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.388 local terms energy: -149.851578 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -47.231 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.536177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.536177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910971 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.084 local terms energy: -150.242856 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -439.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989567 (E_RNA) where: Base-Base interactions energy: -295.691 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.174 local terms energy: -144.124192 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -40.942 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: 190 Temperature: 1.350000 Total energy: -415.512564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.512564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.519411 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.023 local terms energy: -127.348536 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -560.597011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691866 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -159.192 Base-Backbone interact. energy: -2.246 local terms energy: -174.751535 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.416 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -571.622142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632711 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.026 local terms energy: -179.678144 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -557.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146536 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -172.783 Base-Backbone interact. energy: -1.168 local terms energy: -171.610668 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 1.885 (S_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: -550.215517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453681 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.090 local terms energy: -177.947822 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -512.718688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585317 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.230 local terms energy: -163.667334 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -512.282888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091526 (E_RNA) where: Base-Base interactions energy: -351.638 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.236 local terms energy: -161.217627 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -498.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744098 (E_RNA) where: Base-Base interactions energy: -335.354 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.061 local terms energy: -163.328899 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -46.172 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -451.628538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.628538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.579137 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.106 local terms energy: -157.098259 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 1.951 (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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -488.017861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.017861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694946 (E_RNA) where: Base-Base interactions energy: -350.219 where: short stacking energy: -148.377 Base-Backbone interact. energy: 0.192 local terms energy: -138.667589 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -405.454853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.454853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.990790 (E_RNA) where: Base-Base interactions energy: -286.728 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.607 local terms energy: -118.655702 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -573.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839407 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.003 local terms energy: -186.802421 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.514 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -553.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074221 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -159.752 Base-Backbone interact. energy: 0.051 local terms energy: -175.864718 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -536.764472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923094 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.425 local terms energy: -171.857073 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -542.389078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951643 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.997 local terms energy: -170.538627 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -537.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736797 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.255 local terms energy: -171.231597 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -512.817887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490121 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.881 local terms energy: -158.728222 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -46.700 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -496.454870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.454870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078586 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.004 local terms energy: -166.835811 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 1.624 (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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -457.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885723 (E_RNA) where: Base-Base interactions energy: -304.447 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.243 local terms energy: -154.196159 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -467.636207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.636207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554955 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.076 local terms energy: -138.446350 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -42.953 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -373.608466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.608466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826864 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -94.412 Base-Backbone interact. energy: -1.879 local terms energy: -112.678555 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -572.967059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163368 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -171.989 Base-Backbone interact. energy: 0.280 local terms energy: -175.885781 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -558.652084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.428176 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.176 local terms energy: -184.212627 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -535.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492951 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.623 local terms energy: -168.959652 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 3.077 (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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -545.178829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.654001 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.623 local terms energy: -173.067132 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.530 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -504.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388639 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.022 local terms energy: -154.972862 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -505.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322981 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.328 local terms energy: -157.258986 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -497.381047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.381047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703734 (E_RNA) where: Base-Base interactions energy: -341.531 where: short stacking energy: -129.100 Base-Backbone interact. energy: 2.775 local terms energy: -160.947662 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -471.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610089 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.091 local terms energy: -144.013658 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -35.355 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -436.598575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.598575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.573007 (E_RNA) where: Base-Base interactions energy: -294.599 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.270 local terms energy: -142.704152 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -366.471300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496752 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.409 local terms energy: -113.601653 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 12.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -561.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232581 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.449 local terms energy: -178.581899 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -577.570655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117838 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -169.061 Base-Backbone interact. energy: 0.483 local terms energy: -187.415935 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -54.389 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -533.944274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690525 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.343 local terms energy: -167.903196 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -541.853029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138698 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.974 local terms energy: -168.748330 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -530.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047835 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -149.007 Base-Backbone interact. energy: 0.497 local terms energy: -177.854925 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -495.722510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.722510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033895 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.166 local terms energy: -156.691613 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 1.311 (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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -483.429659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825910 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.019 local terms energy: -149.676887 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -47.300 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -490.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264164 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.621 local terms energy: -155.415894 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -458.696705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.696705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.838949 (E_RNA) where: Base-Base interactions energy: -311.720 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.123 local terms energy: -149.995574 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 3.142 (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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -419.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.810598 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.514 local terms energy: -137.246731 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. 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: -565.822687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803393 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.196 local terms energy: -192.501394 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -550.843288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624389 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.703 local terms energy: -179.136369 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -53.859 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -556.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810709 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.460 local terms energy: -176.569473 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 1.286 (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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -546.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058251 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.119 local terms energy: -172.910373 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.928 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -543.376423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999501 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -165.495 Base-Backbone interact. energy: -1.698 local terms energy: -176.529834 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -507.987738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815616 (E_RNA) where: Base-Base interactions energy: -348.835 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.037 local terms energy: -159.943729 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.135 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.273532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356002 (E_RNA) where: Base-Base interactions energy: -356.409 where: short stacking energy: -147.926 Base-Backbone interact. energy: 0.643 local terms energy: -162.589895 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.195 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -493.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216715 (E_RNA) where: Base-Base interactions energy: -338.991 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.093 local terms energy: -155.132009 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -436.709739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.709739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218630 (E_RNA) where: Base-Base interactions energy: -302.105 where: short stacking energy: -114.324 Base-Backbone interact. energy: 0.059 local terms energy: -135.172834 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -36.573 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: 195 Temperature: 1.350000 Total energy: -397.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035360 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -104.764 Base-Backbone interact. energy: 0.131 local terms energy: -113.598714 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -564.098777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666167 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.015 local terms energy: -183.943121 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -52.493 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -577.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635308 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.129 local terms energy: -186.360800 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -545.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936661 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.015 local terms energy: -168.752950 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -547.578554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210974 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.196 local terms energy: -176.359312 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -521.629638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669211 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.038 local terms energy: -171.978792 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.687 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -524.390246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174818 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.723 local terms energy: -170.118554 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.144 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -515.624021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.624021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777329 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.165 local terms energy: -148.674291 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -489.226161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365650 (E_RNA) where: Base-Base interactions energy: -343.845 where: short stacking energy: -146.855 Base-Backbone interact. energy: 0.361 local terms energy: -146.881980 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 1.139 (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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -463.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.587103 (E_RNA) where: Base-Base interactions energy: -324.383 where: short stacking energy: -122.662 Base-Backbone interact. energy: 0.307 local terms energy: -140.511320 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -418.915057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.379410 (E_RNA) where: Base-Base interactions energy: -285.531 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.880 local terms energy: -141.969122 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 9.464 (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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -571.777006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208475 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.051 local terms energy: -178.754051 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.219614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862419 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -173.410 Base-Backbone interact. energy: -1.140 local terms energy: -175.969935 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -539.162596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974096 (E_RNA) where: Base-Base interactions energy: -363.473 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.104 local terms energy: -176.397630 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -537.592766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.251265 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.418 local terms energy: -179.760808 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -524.305295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.305295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242443 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -164.159 Base-Backbone interact. energy: 0.000 local terms energy: -162.471240 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -529.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057649 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -164.824 Base-Backbone interact. energy: -1.583 local terms energy: -159.357593 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -511.065809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514352 (E_RNA) where: Base-Base interactions energy: -343.520 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.149 local terms energy: -167.845396 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -53.241 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: 197 Temperature: 1.250000 Total energy: -485.016152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.252060 (E_RNA) where: Base-Base interactions energy: -332.406 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.805 local terms energy: -152.041119 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -49.037 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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -468.004217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.382052 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.149 local terms energy: -137.467669 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 1.378 (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: 197 Temperature: 1.350000 Total energy: -396.851921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.851921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.995745 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.038 local terms energy: -136.114254 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 3.144 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -561.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011960 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.130 local terms energy: -176.241797 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.038154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.038154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842414 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.104 local terms energy: -172.744355 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -54.354 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -543.601016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909211 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.026 local terms energy: -176.646178 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -541.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462155 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.003 local terms energy: -174.051450 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -56.334 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -517.545909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490307 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -153.616 Base-Backbone interact. energy: -1.008 local terms energy: -167.579269 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -524.436321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.291286 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.251 local terms energy: -174.289735 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.954 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -489.523971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.523971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.482649 (E_RNA) where: Base-Base interactions energy: -333.593 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.291 local terms energy: -158.599146 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 2.959 (S_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: 198 Temperature: 1.250000 Total energy: -491.632090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.632090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527241 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.189 local terms energy: -145.983045 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.671 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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -486.838500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.833393 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.028 local terms energy: -148.278452 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -454.423992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207279 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.412 local terms energy: -150.639400 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -551.959347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827420 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.979 local terms energy: -169.027030 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -52.439 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -562.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578240 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.965 local terms energy: -189.262947 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 1.321 (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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -549.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239259 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.045 local terms energy: -176.547104 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -540.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385795 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -154.955 Base-Backbone interact. energy: -1.407 local terms energy: -172.874872 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -520.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.914238 (E_RNA) where: Base-Base interactions energy: -359.620 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.003 local terms energy: -162.291706 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -493.136229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838105 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.428 local terms energy: -155.106774 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -503.184401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.184401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640340 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -144.071 Base-Backbone interact. energy: 1.577 local terms energy: -173.691433 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -486.941600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774630 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.021 local terms energy: -153.638226 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -459.396423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.396423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694864 (E_RNA) where: Base-Base interactions energy: -311.824 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.024 local terms energy: -148.846691 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -454.368457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.368457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126585 (E_RNA) where: Base-Base interactions energy: -314.196 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.460 local terms energy: -142.469976 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -556.524784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.144939 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -165.575 Base-Backbone interact. energy: 0.518 local terms energy: -171.794236 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -551.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015266 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.297 local terms energy: -181.856095 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -556.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014791 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.129 local terms energy: -178.271572 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -55.214 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -539.139431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358245 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.068 local terms energy: -178.335326 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -525.317664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.317664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358485 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -151.486 Base-Backbone interact. energy: 0.392 local terms energy: -160.097523 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -489.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253785 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.197 local terms energy: -161.525985 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -510.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.715037 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.189 local terms energy: -158.543161 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.499 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -512.491975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463594 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.070 local terms energy: -153.328533 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -435.627498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.627498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.164677 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.183 local terms energy: -137.193046 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -435.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.969873 (E_RNA) where: Base-Base interactions energy: -306.071 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.309 local terms energy: -129.590143 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -566.345354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817970 (E_RNA) where: Base-Base interactions energy: -381.153 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.555 local terms energy: -185.110005 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -555.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514881 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.420 local terms energy: -171.599323 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -562.637789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392251 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.010 local terms energy: -174.619321 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -55.381 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.712766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491229 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.207 local terms energy: -173.389705 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -508.013492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.040116 (E_RNA) where: Base-Base interactions energy: -351.911 where: short stacking energy: -144.212 Base-Backbone interact. energy: 1.812 local terms energy: -158.941830 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -47.211 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -510.625874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.453753 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.166 local terms energy: -160.414996 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -516.146297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.146297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.466105 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.240 local terms energy: -166.525808 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -510.634770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439431 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.087 local terms energy: -151.994856 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -52.000 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -441.258301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.258301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179690 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.057 local terms energy: -144.496109 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -441.997246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379630 (E_RNA) where: Base-Base interactions energy: -302.566 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.958 local terms energy: -139.856187 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -568.456528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278024 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -161.815 Base-Backbone interact. energy: -1.002 local terms energy: -186.117780 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -559.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378180 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.558 local terms energy: -183.878770 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -557.441939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443360 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.614 local terms energy: -183.782447 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -537.128971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.128971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454468 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.047 local terms energy: -169.988177 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -515.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103927 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.020 local terms energy: -159.478675 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.521 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -470.186829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952614 (E_RNA) where: Base-Base interactions energy: -323.967 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.826 local terms energy: -146.159849 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -509.911100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984311 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.278 local terms energy: -166.633971 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -497.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583521 (E_RNA) where: Base-Base interactions energy: -339.293 where: short stacking energy: -133.615 Base-Backbone interact. energy: 0.178 local terms energy: -158.468409 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -455.086183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082698 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.472 local terms energy: -147.414737 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -425.893261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.485998 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -112.662 Base-Backbone interact. energy: 0.683 local terms energy: -131.046499 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -566.979804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857518 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.390 local terms energy: -185.878269 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -553.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405272 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.049 local terms energy: -178.333970 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -550.430191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402720 (E_RNA) where: Base-Base interactions energy: -367.576 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.588 local terms energy: -183.238953 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -545.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097296 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.650 local terms energy: -171.911250 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -533.296840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159616 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.962 local terms energy: -170.147990 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -508.620601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995104 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.020 local terms energy: -167.466435 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -511.238561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827508 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.495 local terms energy: -163.168487 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 2.589 (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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -496.249705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.824046 (E_RNA) where: Base-Base interactions energy: -334.090 where: short stacking energy: -127.034 Base-Backbone interact. energy: -1.180 local terms energy: -161.553403 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -438.909919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.909919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.623858 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.181 local terms energy: -131.723608 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -431.018731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.018731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.816766 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -115.645 Base-Backbone interact. energy: 3.241 local terms energy: -142.864860 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -572.218226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862259 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.573 local terms energy: -180.970665 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -566.731907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293843 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.011 local terms energy: -174.786628 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -549.515725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.515725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634332 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.031 local terms energy: -165.749134 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -529.415325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326102 (E_RNA) where: Base-Base interactions energy: -357.706 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.048 local terms energy: -173.572269 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -526.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111087 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.035 local terms energy: -166.714318 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -527.071665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463810 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.069 local terms energy: -160.587924 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.137 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -507.494097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706178 (E_RNA) where: Base-Base interactions energy: -334.113 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.038 local terms energy: -174.554723 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -482.727345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.727345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.006830 (E_RNA) where: Base-Base interactions energy: -332.924 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.135 local terms energy: -150.947916 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.214 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -412.890915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.890915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.987120 (E_RNA) where: Base-Base interactions energy: -284.717 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.813 local terms energy: -128.458053 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -412.024322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.024322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.618067 (E_RNA) where: Base-Base interactions energy: -285.754 where: short stacking energy: -117.192 Base-Backbone interact. energy: 0.178 local terms energy: -128.042242 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -567.676079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575780 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.004 local terms energy: -180.079874 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -558.504025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.504025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140702 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.564 local terms energy: -168.095806 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -48.890 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -546.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026786 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.640 local terms energy: -167.132495 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -524.485759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128018 (E_RNA) where: Base-Base interactions energy: -365.376 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.492 local terms energy: -160.260223 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -519.751773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993930 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.464 local terms energy: -162.161895 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -528.544200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734436 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.003 local terms energy: -169.550655 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -506.815595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.815595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659153 (E_RNA) where: Base-Base interactions energy: -349.526 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.527 local terms energy: -157.606315 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -43.074 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -438.310841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.182269 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.414 local terms energy: -124.791815 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -427.514282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.514282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.686555 (E_RNA) where: Base-Base interactions energy: -294.756 where: short stacking energy: -121.011 Base-Backbone interact. energy: 0.534 local terms energy: -138.465258 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -411.672796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.672796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.195168 (E_RNA) where: Base-Base interactions energy: -281.445 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.538 local terms energy: -131.212115 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -568.325885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.325885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463378 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.116 local terms energy: -188.716258 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -557.879009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657126 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.176 local terms energy: -177.039204 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -562.969966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237558 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.444 local terms energy: -179.054182 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -523.602803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.825581 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.469 local terms energy: -160.494271 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -530.691781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.691781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.433145 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.856 local terms energy: -176.156255 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -521.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042382 (E_RNA) where: Base-Base interactions energy: -357.293 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.230 local terms energy: -165.519410 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -508.250258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786123 (E_RNA) where: Base-Base interactions energy: -345.120 where: short stacking energy: -147.114 Base-Backbone interact. energy: 0.145 local terms energy: -165.811501 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 2.536 (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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -492.864052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.864052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.618767 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -143.702 Base-Backbone interact. energy: 1.548 local terms energy: -150.161067 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -47.926 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -477.840382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.840382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.084833 (E_RNA) where: Base-Base interactions energy: -336.551 where: short stacking energy: -139.135 Base-Backbone interact. energy: 3.586 local terms energy: -147.119216 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -425.294361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.294361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.058829 (E_RNA) where: Base-Base interactions energy: -297.224 where: short stacking energy: -118.051 Base-Backbone interact. energy: 0.644 local terms energy: -129.478357 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.225 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -571.495300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214891 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.355 local terms energy: -178.420510 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -573.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111767 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.347 local terms energy: -180.727769 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -540.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331769 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.143 local terms energy: -176.240075 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -51.652 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -534.348327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311887 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.420 local terms energy: -160.763894 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -514.449433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.449433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966936 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.105 local terms energy: -170.294854 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -512.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416655 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.095 local terms energy: -164.447804 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 1.823 (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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -526.475408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320105 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.252 local terms energy: -166.253465 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.832 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: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -487.936743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054293 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.326 local terms energy: -154.953123 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -45.907 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -469.855281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871654 (E_RNA) where: Base-Base interactions energy: -321.914 where: short stacking energy: -132.221 Base-Backbone interact. energy: 1.234 local terms energy: -150.191313 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -423.476182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.423115 (E_RNA) where: Base-Base interactions energy: -302.644 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.320 local terms energy: -123.459696 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 2.947 (S_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: 208 Temperature: 0.900000 Total energy: -571.388818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828063 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.846 local terms energy: -184.340715 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 1.439 (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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -564.285187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036803 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.575 local terms energy: -184.308171 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -54.656 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -544.003484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885772 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.672 local terms energy: -164.263793 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -536.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371058 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.010 local terms energy: -179.322970 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -514.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167021 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.840 local terms energy: -172.572559 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -506.546042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.546042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.627681 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.173 local terms energy: -159.603305 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 2.082 (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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.138428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253870 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.488 local terms energy: -167.163096 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -471.952698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.952698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.179846 (E_RNA) where: Base-Base interactions energy: -328.812 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.180 local terms energy: -144.188504 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -493.730833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.844032 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.168 local terms energy: -140.963425 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -445.834337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.834337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.500338 (E_RNA) where: Base-Base interactions energy: -303.447 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.178 local terms energy: -143.875314 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.666 (S_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: 209 Temperature: 0.900000 Total energy: -577.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338422 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.270 local terms energy: -181.311365 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -48.272 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -566.476022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.476022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606709 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.221 local terms energy: -182.444267 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.823 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -555.670264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508392 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.009 local terms energy: -178.661986 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -527.473767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254654 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.258 local terms energy: -175.943343 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -535.567403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.942816 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.076 local terms energy: -169.958719 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -518.912847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.912847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777309 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.345 local terms energy: -176.403453 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.206 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -489.633535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.938221 (E_RNA) where: Base-Base interactions energy: -335.533 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.773 local terms energy: -154.632493 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -485.643972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.635687 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.396 local terms energy: -148.366901 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.992 (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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -464.674538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478954 (E_RNA) where: Base-Base interactions energy: -311.985 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.477 local terms energy: -154.016758 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. 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: -433.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.264272 (E_RNA) where: Base-Base interactions energy: -304.759 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.287 local terms energy: -130.218638 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -566.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928183 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.603 local terms energy: -176.089842 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -560.232284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978738 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.030 local terms energy: -169.070284 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -554.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377559 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.070 local terms energy: -177.893604 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -527.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.419323 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.010 local terms energy: -165.104804 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -534.835313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.835313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914775 (E_RNA) where: Base-Base interactions energy: -359.398 where: short stacking energy: -157.683 Base-Backbone interact. energy: -2.189 local terms energy: -174.327296 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -53.115 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -524.770347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409170 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.859 local terms energy: -159.451923 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -486.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542719 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.109 local terms energy: -155.908484 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -475.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497570 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.454 local terms energy: -157.132910 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -457.242067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.242067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482112 (E_RNA) where: Base-Base interactions energy: -308.262 where: short stacking energy: -124.320 Base-Backbone interact. energy: -1.350 local terms energy: -148.870150 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -433.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.723285 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.158 local terms energy: -143.485836 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -574.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348216 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.798 local terms energy: -180.868969 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -565.690788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442679 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.105 local terms energy: -186.363859 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -57.048 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -569.849554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190637 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.338 local terms energy: -174.956854 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -537.658977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.658977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360937 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.003 local terms energy: -168.659904 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -531.086864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244100 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -153.774 Base-Backbone interact. energy: 0.785 local terms energy: -164.912996 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -517.587142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680993 (E_RNA) where: Base-Base interactions energy: -348.006 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.278 local terms energy: -170.396394 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -497.289275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.289275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716753 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -135.805 Base-Backbone interact. energy: 0.807 local terms energy: -150.432476 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.708 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -480.153588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.153588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328625 (E_RNA) where: Base-Base interactions energy: -325.244 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.890 local terms energy: -155.194563 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -484.728327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.231970 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.430 local terms energy: -155.267998 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -430.389037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.389037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453162 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.114 local terms energy: -139.485283 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -576.752599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259269 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -172.984 Base-Backbone interact. energy: 0.294 local terms energy: -186.171296 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 1.507 (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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -564.685387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299076 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.068 local terms energy: -184.112338 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -52.476 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.114925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776485 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.399 local terms energy: -183.421309 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -540.725589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622455 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -158.863 Base-Backbone interact. energy: 0.440 local terms energy: -160.136355 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.575 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -532.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653363 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.152 local terms energy: -174.403395 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 1.834 (S_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: 212 Temperature: 1.150000 Total energy: -516.117282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093381 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.350 local terms energy: -157.599915 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -498.000040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204306 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.094 local terms energy: -156.295285 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -479.077063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.259831 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.160 local terms energy: -158.663488 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -463.564698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.740255 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.105 local terms energy: -164.017679 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 2.176 (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: 212 Temperature: 1.350000 Total energy: -441.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269176 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -121.904 Base-Backbone interact. energy: -0.232 local terms energy: -139.178493 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -573.453332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846645 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.294 local terms energy: -198.209606 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -558.870632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880477 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.010 local terms energy: -183.840174 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -56.085 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -549.550693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897262 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.225 local terms energy: -164.871151 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -539.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400844 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -165.328 Base-Backbone interact. energy: -1.056 local terms energy: -166.147455 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 1.996 (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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -537.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235371 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.577 local terms energy: -163.072199 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -504.395125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215338 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.103 local terms energy: -157.045811 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -499.842353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.122505 (E_RNA) where: Base-Base interactions energy: -341.637 where: short stacking energy: -138.211 Base-Backbone interact. energy: 0.594 local terms energy: -160.079202 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -490.006111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.006111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.148875 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.312 local terms energy: -155.770106 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -453.792186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549899 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.127 local terms energy: -138.061825 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -438.448762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.448762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.205375 (E_RNA) where: Base-Base interactions energy: -303.692 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.474 local terms energy: -136.039686 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -562.300680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911940 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -162.619 Base-Backbone interact. energy: 1.110 local terms energy: -183.870247 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -50.282 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -567.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528492 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.013 local terms energy: -181.741672 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -541.043946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.043946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658743 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.336 local terms energy: -178.690195 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -530.638650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.638650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558250 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.097 local terms energy: -179.975952 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 1.920 (S_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: 214 Temperature: 1.100000 Total energy: -527.949480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655743 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.750 local terms energy: -166.495449 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.993 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -525.614189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.905314 (E_RNA) where: Base-Base interactions energy: -353.986 where: short stacking energy: -143.946 Base-Backbone interact. energy: -1.292 local terms energy: -170.627216 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -48.135 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -520.279111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272281 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.870 local terms energy: -165.790608 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 1.993 (S_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: 214 Temperature: 1.250000 Total energy: -491.577967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601663 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -135.291 Base-Backbone interact. energy: 0.241 local terms energy: -166.787171 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -446.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.719095 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -129.155 Base-Backbone interact. energy: 0.179 local terms energy: -138.479725 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -44.673 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: 214 Temperature: 1.350000 Total energy: -406.944612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.944612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389300 (E_RNA) where: Base-Base interactions energy: -283.481 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.176 local terms energy: -125.732667 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 2.445 (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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -571.385228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.385228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192414 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.002 local terms energy: -183.914842 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -560.707647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753052 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.077 local terms energy: -175.801140 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -535.986436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806811 (E_RNA) where: Base-Base interactions energy: -362.188 where: short stacking energy: -163.272 Base-Backbone interact. energy: 0.876 local terms energy: -175.494138 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -54.080 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -548.309297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466790 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.147 local terms energy: -169.712795 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -516.388959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.087473 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.014 local terms energy: -164.547745 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -518.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.880023 (E_RNA) where: Base-Base interactions energy: -348.555 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.049 local terms energy: -172.276411 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -491.003055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.003055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.356332 (E_RNA) where: Base-Base interactions energy: -338.502 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.102 local terms energy: -152.752501 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -495.706909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.018915 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.752 local terms energy: -161.864330 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -449.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273115 (E_RNA) where: Base-Base interactions energy: -307.606 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.011 local terms energy: -142.655900 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -410.815405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.815405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.675244 (E_RNA) where: Base-Base interactions energy: -279.602 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.077 local terms energy: -135.996801 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -575.288397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142240 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -175.711 Base-Backbone interact. energy: 1.475 local terms energy: -177.455680 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -570.742136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.742136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084929 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.027 local terms energy: -186.578676 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -549.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596666 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -156.905 Base-Backbone interact. energy: 0.951 local terms energy: -174.335252 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -530.852554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451200 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.342 local terms energy: -164.794212 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -514.751684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.351994 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.420 local terms energy: -165.382878 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -522.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293619 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.532 local terms energy: -173.192548 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -467.132331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520320 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.389 local terms energy: -150.846496 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -485.503172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474430 (E_RNA) where: Base-Base interactions energy: -320.974 where: short stacking energy: -136.161 Base-Backbone interact. energy: 0.268 local terms energy: -165.768027 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -429.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.012567 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.410 local terms energy: -133.839233 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -400.904892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.904892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.941954 (E_RNA) where: Base-Base interactions energy: -266.920 where: short stacking energy: -100.381 Base-Backbone interact. energy: -0.748 local terms energy: -138.274276 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -567.318978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226360 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -168.116 Base-Backbone interact. energy: -1.135 local terms energy: -185.771721 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -560.325782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022295 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.298 local terms energy: -182.759230 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -570.307838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685831 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.145 local terms energy: -179.686054 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -55.570 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -548.669502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282845 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.104 local terms energy: -175.759964 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -515.151900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.151900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213599 (E_RNA) where: Base-Base interactions energy: -358.041 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.781 local terms energy: -158.391478 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 2.062 (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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -526.563041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.918065 (E_RNA) where: Base-Base interactions energy: -355.021 where: short stacking energy: -152.340 Base-Backbone interact. energy: -1.868 local terms energy: -171.029151 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -484.268386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.182431 (E_RNA) where: Base-Base interactions energy: -341.278 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.048 local terms energy: -143.857000 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -446.861712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.861712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.894612 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.044 local terms energy: -152.637478 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -443.267056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.704641 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.848 local terms energy: -139.760000 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -406.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.644539 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -104.676 Base-Backbone interact. energy: -2.055 local terms energy: -115.840400 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -572.526012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626488 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.010 local terms energy: -188.554422 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -58.815 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -570.641414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986889 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.053 local terms energy: -181.825368 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -55.611 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -548.393695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918180 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.644 local terms energy: -176.366448 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -550.453344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794661 (E_RNA) where: Base-Base interactions energy: -372.553 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.007 local terms energy: -178.234701 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -532.235411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124389 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -162.647 Base-Backbone interact. energy: 1.263 local terms energy: -173.855027 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -49.956 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -519.225892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.643716 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.281 local terms energy: -164.290338 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 1.418 (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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -505.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792936 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.459 local terms energy: -165.975158 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -446.713858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.713858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.121554 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.014 local terms energy: -160.576573 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -456.831277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.992068 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -126.966 Base-Backbone interact. energy: 0.180 local terms energy: -139.051900 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -403.851595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.851595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.796128 (E_RNA) where: Base-Base interactions energy: -283.509 where: short stacking energy: -112.265 Base-Backbone interact. energy: 4.459 local terms energy: -133.745834 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -576.469492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.469492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383486 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -165.306 Base-Backbone interact. energy: -1.279 local terms energy: -187.606786 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -559.934959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863405 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.373 local terms energy: -183.471480 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -542.950941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.655944 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.009 local terms energy: -166.702597 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.660 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -557.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662836 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.302 local terms energy: -188.095772 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -58.556 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -521.538146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168976 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.130 local terms energy: -166.447515 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 1.631 (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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -522.111925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562024 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.379 local terms energy: -177.532220 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.359 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -509.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275879 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.084 local terms energy: -158.111114 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -438.982481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.982481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.739135 (E_RNA) where: Base-Base interactions energy: -303.629 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.614 local terms energy: -135.496063 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -35.278 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -419.993387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.993387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.035066 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -114.181 Base-Backbone interact. energy: -1.229 local terms energy: -135.270010 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -411.542116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.542116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.904319 (E_RNA) where: Base-Base interactions energy: -291.119 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.517 local terms energy: -127.267866 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -576.480527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286772 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -177.167 Base-Backbone interact. energy: -0.374 local terms energy: -191.302041 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -56.397 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -560.332307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014466 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.415 local terms energy: -181.028128 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -53.041 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -556.814075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482301 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.096 local terms energy: -180.918927 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -531.282472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.282472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608583 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -150.273 Base-Backbone interact. energy: -1.052 local terms energy: -175.477801 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 2.326 (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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -539.992576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432856 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.003 local terms energy: -159.895970 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.205 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -515.605872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.605872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.781092 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.134 local terms energy: -159.144488 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -504.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651091 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -133.504 Base-Backbone interact. energy: 0.001 local terms energy: -148.892383 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -480.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276189 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.437 local terms energy: -150.618336 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -443.730264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.823490 (E_RNA) where: Base-Base interactions energy: -305.450 where: short stacking energy: -129.699 Base-Backbone interact. energy: 1.316 local terms energy: -140.689266 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -43.475 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -415.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778270 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -107.138 Base-Backbone interact. energy: 1.110 local terms energy: -146.737664 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.503 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -563.601884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318357 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.503 local terms energy: -185.836514 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -566.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819790 (E_RNA) where: Base-Base interactions energy: -371.336 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.107 local terms energy: -196.376413 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -53.375 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -541.348995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392500 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.073 local terms energy: -174.065707 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -533.981024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.981024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421628 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.362 local terms energy: -168.498076 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.951 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -517.701648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.701648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158662 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -149.966 Base-Backbone interact. energy: 0.790 local terms energy: -164.603396 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -511.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504120 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.885 local terms energy: -166.876949 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -504.556385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697868 (E_RNA) where: Base-Base interactions energy: -345.678 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.425 local terms energy: -159.594808 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -467.193884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.193884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463653 (E_RNA) where: Base-Base interactions energy: -331.248 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.481 local terms energy: -137.734497 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.270 (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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -451.704359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.894643 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.488 local terms energy: -153.280048 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -437.968597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.968597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556510 (E_RNA) where: Base-Base interactions energy: -296.387 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.641 local terms energy: -141.528511 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -42.290 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -582.903898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678252 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.947 local terms energy: -188.845592 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -557.952102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750051 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.144 local terms energy: -170.460512 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -553.153904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.153904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321010 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.006 local terms energy: -178.660261 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -544.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151759 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.559 local terms energy: -175.221021 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -521.350000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325326 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.993 local terms energy: -165.265529 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -497.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851095 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.176 local terms energy: -163.513822 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -505.353449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.353449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405560 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -159.616 Base-Backbone interact. energy: -1.069 local terms energy: -150.162697 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -504.556254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615777 (E_RNA) where: Base-Base interactions energy: -340.445 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.126 local terms energy: -165.044639 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.826 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -455.984827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111047 (E_RNA) where: Base-Base interactions energy: -328.626 where: short stacking energy: -141.025 Base-Backbone interact. energy: 3.779 local terms energy: -137.263626 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -425.699257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.699257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.934325 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.615 local terms energy: -123.007023 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -576.799759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513036 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.003 local terms energy: -186.879406 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -55.999 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -567.662158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902850 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.007 local terms energy: -182.652603 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -555.494437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458906 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.519 local terms energy: -184.903020 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -534.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908608 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.781 local terms energy: -167.325812 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -544.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216596 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.227 local terms energy: -177.537532 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -514.547564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.547564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670625 (E_RNA) where: Base-Base interactions energy: -347.104 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.003 local terms energy: -168.563815 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.865665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610101 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.126 local terms energy: -157.377583 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -481.118274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.118274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.025590 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.209 local terms energy: -144.301469 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -448.877750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.752300 (E_RNA) where: Base-Base interactions energy: -307.589 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.427 local terms energy: -141.736137 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -428.154962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.154962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.009989 (E_RNA) where: Base-Base interactions energy: -289.741 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.333 local terms energy: -139.935832 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -578.989401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.989401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188726 (E_RNA) where: Base-Base interactions energy: -391.272 where: short stacking energy: -172.616 Base-Backbone interact. energy: 0.808 local terms energy: -188.724758 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -53.525 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: 224 Temperature: 0.950000 Total energy: -567.401068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304156 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.406 local terms energy: -191.232663 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. 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: -553.099706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884079 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.029 local terms energy: -170.462436 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -538.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818964 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.085 local terms energy: -169.734352 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -538.250905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052039 (E_RNA) where: Base-Base interactions energy: -365.208 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.091 local terms energy: -173.753559 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.123 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -509.885905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.508715 (E_RNA) where: Base-Base interactions energy: -359.576 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.970 local terms energy: -150.962450 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -492.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.548955 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.794 local terms energy: -161.053135 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 5.982 (S_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: 224 Temperature: 1.250000 Total energy: -479.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.275314 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.370 local terms energy: -149.274079 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -444.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556458 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -125.742 Base-Backbone interact. energy: 0.554 local terms energy: -141.182719 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -401.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.920076 (E_RNA) where: Base-Base interactions energy: -281.421 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.129 local terms energy: -122.369748 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -584.185789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596695 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -171.327 Base-Backbone interact. energy: -1.303 local terms energy: -187.294507 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -565.985931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115895 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.398 local terms energy: -172.610562 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -545.022402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904319 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.724 local terms energy: -169.924576 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -536.484924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.949890 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.401 local terms energy: -159.896898 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -527.481673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203983 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.043 local terms energy: -167.134695 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.922 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -517.583393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448540 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.238 local terms energy: -163.826217 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 5.865 (S_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: 225 Temperature: 1.200000 Total energy: -498.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091294 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.046 local terms energy: -161.810822 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -426.053014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.053014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407886 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.297 local terms energy: -150.838203 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 7.355 (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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -483.603854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.603854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433108 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.468 local terms energy: -146.587534 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -392.846446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.846446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.596348 (E_RNA) where: Base-Base interactions energy: -272.481 where: short stacking energy: -104.148 Base-Backbone interact. energy: 0.694 local terms energy: -126.810041 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 5.750 (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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -569.786378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875767 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -180.795 Base-Backbone interact. energy: -0.618 local terms energy: -190.447133 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -562.116242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840136 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.033 local terms energy: -179.392555 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -57.222 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -553.016647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323791 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -162.148 Base-Backbone interact. energy: -1.111 local terms energy: -187.857462 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -549.404551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059000 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.331 local terms energy: -171.363573 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -505.754518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.754518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416169 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.087 local terms energy: -144.817457 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -508.042382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.042382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333950 (E_RNA) where: Base-Base interactions energy: -352.569 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.121 local terms energy: -161.644120 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 6.292 (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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -483.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421280 (E_RNA) where: Base-Base interactions energy: -333.147 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.369 local terms energy: -150.904695 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -427.899223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.267710 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.854 local terms energy: -132.629585 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -510.755502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426191 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.208 local terms energy: -159.329217 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -416.668073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.668073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.267602 (E_RNA) where: Base-Base interactions energy: -279.185 where: short stacking energy: -122.648 Base-Backbone interact. energy: 1.676 local terms energy: -144.758065 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -577.912409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124338 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.750 local terms energy: -184.068011 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -54.207 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -570.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819802 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -167.674 Base-Backbone interact. energy: 0.577 local terms energy: -178.158806 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -564.420194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092501 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.050 local terms energy: -187.736562 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.039 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -543.719623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.263449 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.456 local terms energy: -153.348752 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -52.854 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -541.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748567 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.629 local terms energy: -167.114797 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -54.790 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -530.922441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.508869 (E_RNA) where: Base-Base interactions energy: -357.920 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.123 local terms energy: -174.465856 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -507.285240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930159 (E_RNA) where: Base-Base interactions energy: -350.634 where: short stacking energy: -142.014 Base-Backbone interact. energy: -1.172 local terms energy: -163.123629 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 7.645 (S_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: -491.618208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444973 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.985 local terms energy: -156.365593 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -421.282111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.282111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154903 (E_RNA) where: Base-Base interactions energy: -292.804 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.185 local terms energy: -129.166400 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -36.345 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -436.303521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.242916 (E_RNA) where: Base-Base interactions energy: -298.624 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.374 local terms energy: -139.244167 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -567.628153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891245 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.199 local terms energy: -187.852058 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -561.435389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546214 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -170.777 Base-Backbone interact. energy: 0.296 local terms energy: -175.426282 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -556.266593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172985 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.642 local terms energy: -180.955880 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -544.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.643389 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.023 local terms energy: -170.532237 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.355 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -546.013252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.013252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618199 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.698 local terms energy: -184.197230 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.691 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: 228 Temperature: 1.150000 Total energy: -519.356058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036957 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.055 local terms energy: -167.508684 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 1.681 (S_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: 228 Temperature: 1.200000 Total energy: -509.400089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.299851 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.130 local terms energy: -155.462488 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -486.599560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.849888 (E_RNA) where: Base-Base interactions energy: -336.057 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.053 local terms energy: -151.739482 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -433.540131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813436 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -113.131 Base-Backbone interact. energy: 1.976 local terms energy: -135.701856 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -34.729 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -437.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.095855 (E_RNA) where: Base-Base interactions energy: -284.654 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.189 local terms energy: -153.252104 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -40.129 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -572.347415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817084 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.028 local terms energy: -179.579839 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -570.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292291 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -174.210 Base-Backbone interact. energy: 0.009 local terms energy: -180.540906 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -546.335019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232156 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.801 local terms energy: -179.189059 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.983 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -535.867003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219088 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.309 local terms energy: -172.852380 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -522.808488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.412809 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -148.233 Base-Backbone interact. energy: 0.367 local terms energy: -158.605301 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.298 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -534.869833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064595 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.011 local terms energy: -169.505678 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -499.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.814034 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.044 local terms energy: -157.294336 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 4.736 (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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -500.955483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894333 (E_RNA) where: Base-Base interactions energy: -346.744 where: short stacking energy: -145.588 Base-Backbone interact. energy: 0.173 local terms energy: -156.322734 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -445.263827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362761 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.333 local terms energy: -144.522750 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -420.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.291757 (E_RNA) where: Base-Base interactions energy: -277.704 where: short stacking energy: -115.987 Base-Backbone interact. energy: 0.185 local terms energy: -143.773301 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -573.440209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034100 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.157 local terms energy: -182.007855 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -560.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355570 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.543 local terms energy: -176.444433 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -57.163 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -569.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260412 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.008 local terms energy: -181.973967 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -56.812 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -528.446529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939595 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.321 local terms energy: -158.053612 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -528.513666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.640620 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.329 local terms energy: -171.371924 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -531.171750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804239 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.109 local terms energy: -158.691426 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -499.128542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014110 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.033 local terms energy: -156.905364 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -493.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.355156 (E_RNA) where: Base-Base interactions energy: -342.287 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.823 local terms energy: -151.245890 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -415.201000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.201000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473284 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -116.906 Base-Backbone interact. energy: 2.106 local terms energy: -133.072007 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -451.580988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779755 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.054 local terms energy: -140.948290 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -573.266794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460658 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.162 local terms energy: -186.053400 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -56.066 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -553.373630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722304 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.145 local terms energy: -183.877533 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 1.349 (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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -548.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689366 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.709 local terms energy: -172.169519 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -531.306429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987745 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.047 local terms energy: -176.775719 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -518.857280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.857280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.314955 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -158.484 Base-Backbone interact. energy: -1.095 local terms energy: -159.130289 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -510.688029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115984 (E_RNA) where: Base-Base interactions energy: -351.109 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.045 local terms energy: -160.961751 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.920 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -505.828717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632198 (E_RNA) where: Base-Base interactions energy: -338.941 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.198 local terms energy: -172.492524 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -493.157920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.914218 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.173 local terms energy: -150.627986 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -448.024219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.024219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.999566 (E_RNA) where: Base-Base interactions energy: -309.556 where: short stacking energy: -129.967 Base-Backbone interact. energy: -1.508 local terms energy: -138.935257 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -461.207740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.925760 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.264 local terms energy: -142.083812 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -572.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589467 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.313 local terms energy: -175.065965 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -556.397337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661521 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.845 local terms energy: -177.048257 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -553.761194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.761194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408835 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.008 local terms energy: -181.030862 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 1.648 (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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -522.118519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802872 (E_RNA) where: Base-Base interactions energy: -349.344 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.838 local terms energy: -172.620785 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -526.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842951 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.338 local terms energy: -163.101318 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -504.624239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.624239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.589669 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.394 local terms energy: -160.048588 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -505.706515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463263 (E_RNA) where: Base-Base interactions energy: -356.943 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.060 local terms energy: -151.460346 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -467.302347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790555 (E_RNA) where: Base-Base interactions energy: -321.417 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.258 local terms energy: -148.115113 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -461.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333053 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.220 local terms energy: -147.954238 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -429.437314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.913098 (E_RNA) where: Base-Base interactions energy: -287.417 where: short stacking energy: -113.948 Base-Backbone interact. energy: -1.090 local terms energy: -142.405535 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 1.476 (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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -571.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686216 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.195 local terms energy: -177.297184 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -562.412474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201920 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.027 local terms energy: -179.367599 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -540.080211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.080211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519827 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.691 local terms energy: -167.225898 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 1.440 (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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.986630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294853 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.253 local terms energy: -166.885505 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.844 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -536.036770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.036770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737840 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.509 local terms energy: -181.829630 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -500.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170106 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.095 local terms energy: -155.837282 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 1.627 (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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -525.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.636930 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.200 local terms energy: -170.899416 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -487.075247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889748 (E_RNA) where: Base-Base interactions energy: -343.700 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.549 local terms energy: -143.640994 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -461.191096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.191096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.326970 (E_RNA) where: Base-Base interactions energy: -310.650 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.216 local terms energy: -152.461258 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 2.136 (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: 233 Temperature: 1.350000 Total energy: -419.185968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.185968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554319 (E_RNA) where: Base-Base interactions energy: -288.795 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.395 local terms energy: -132.364482 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 2.368 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -566.027863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349975 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.794 local terms energy: -185.064386 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -560.221290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393277 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -168.272 Base-Backbone interact. energy: 0.096 local terms energy: -179.683429 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -553.803330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080674 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.816 local terms energy: -177.126703 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -536.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272938 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.036 local terms energy: -160.486593 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -51.686 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -525.093680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417455 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.158 local terms energy: -161.599110 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.293 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -497.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150673 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.296 local terms energy: -168.951249 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -467.087002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.087002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.259984 (E_RNA) where: Base-Base interactions energy: -328.104 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.099 local terms energy: -140.057241 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -504.029646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845389 (E_RNA) where: Base-Base interactions energy: -347.808 where: short stacking energy: -150.014 Base-Backbone interact. energy: 0.448 local terms energy: -157.485520 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -430.290652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.290652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716751 (E_RNA) where: Base-Base interactions energy: -290.160 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.166 local terms energy: -141.390800 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -426.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.196582 (E_RNA) where: Base-Base interactions energy: -286.405 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.308 local terms energy: -141.484183 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -557.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401664 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -163.474 Base-Backbone interact. energy: -1.902 local terms energy: -185.744398 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -561.621862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131659 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -164.447 Base-Backbone interact. energy: -1.074 local terms energy: -186.735105 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -543.631293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307780 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.017 local terms energy: -185.075371 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.861 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: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -544.209679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921958 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.021 local terms energy: -165.156908 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -528.438363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100978 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.232 local terms energy: -166.582520 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -507.768463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977063 (E_RNA) where: Base-Base interactions energy: -351.518 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.124 local terms energy: -156.335361 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -472.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632572 (E_RNA) where: Base-Base interactions energy: -336.463 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.352 local terms energy: -135.817866 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -36.596 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: 235 Temperature: 1.250000 Total energy: -503.750432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635422 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -138.875 Base-Backbone interact. energy: -0.232 local terms energy: -152.957982 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -54.680 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -423.331356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.331356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.993666 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -122.595 Base-Backbone interact. energy: 3.677 local terms energy: -123.970632 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -435.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845754 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.882 local terms energy: -137.191290 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.091 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.480106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708051 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.896 local terms energy: -174.406593 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -560.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727656 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -164.502 Base-Backbone interact. energy: -1.921 local terms energy: -172.879772 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -547.202435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712325 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.443 local terms energy: -179.647631 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -544.422604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.422604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.937621 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -164.095 Base-Backbone interact. energy: 1.266 local terms energy: -174.130576 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.891879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.891879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886888 (E_RNA) where: Base-Base interactions energy: -359.684 where: short stacking energy: -155.216 Base-Backbone interact. energy: -2.129 local terms energy: -169.074140 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -509.497349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.497349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211930 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.698 local terms energy: -159.834503 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -493.513881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.513881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.942660 (E_RNA) where: Base-Base interactions energy: -339.896 where: short stacking energy: -142.046 Base-Backbone interact. energy: 0.021 local terms energy: -154.067393 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -453.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661552 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.955 local terms energy: -147.463668 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -422.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709003 (E_RNA) where: Base-Base interactions energy: -295.293 where: short stacking energy: -116.058 Base-Backbone interact. energy: 0.045 local terms energy: -128.461311 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -419.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.240929 (E_RNA) where: Base-Base interactions energy: -282.127 where: short stacking energy: -118.383 Base-Backbone interact. energy: 0.987 local terms energy: -140.101694 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -564.165552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365786 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.034 local terms energy: -190.551948 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 2.200 (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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -564.749395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256070 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.848 local terms energy: -181.297020 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.038 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -539.659738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478854 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.011 local terms energy: -172.035678 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -52.408 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -546.735118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200132 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -170.547 Base-Backbone interact. energy: 0.086 local terms energy: -183.802346 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -525.299142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.686685 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.137 local terms energy: -174.306845 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -512.663556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.663556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.169501 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.432 local terms energy: -160.179018 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -492.413962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.852619 (E_RNA) where: Base-Base interactions energy: -328.308 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.059 local terms energy: -164.485916 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -477.829381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193533 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -131.215 Base-Backbone interact. energy: 0.115 local terms energy: -146.879959 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -425.414175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.414175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763542 (E_RNA) where: Base-Base interactions energy: -293.225 where: short stacking energy: -109.955 Base-Backbone interact. energy: 0.240 local terms energy: -132.778632 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -31.712 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -420.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.329847 (E_RNA) where: Base-Base interactions energy: -273.689 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.582 local terms energy: -147.058317 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -35.320 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -576.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964698 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -172.772 Base-Backbone interact. energy: 0.442 local terms energy: -180.374374 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -55.941 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -569.459116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798331 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.001 local terms energy: -181.198197 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -538.436727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493700 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.818 local terms energy: -166.279118 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.161 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -527.564335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.564335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090445 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.440 local terms energy: -158.582212 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.728 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -511.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911525 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.022 local terms energy: -152.290444 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -54.281 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -526.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.589437 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.220 local terms energy: -155.308196 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -509.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769980 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.220 local terms energy: -168.500457 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 2.247 (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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.231116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.231116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.997626 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.088 local terms energy: -149.316863 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -43.890 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -439.527440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.817168 (E_RNA) where: Base-Base interactions energy: -303.618 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.095 local terms energy: -136.104377 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -415.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.525230 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.101 local terms energy: -128.791881 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -571.825431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520780 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.114 local terms energy: -180.247633 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -562.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660878 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.024 local terms energy: -174.996217 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 1.310 (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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -551.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184238 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.007 local terms energy: -185.667460 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -53.969 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -534.901778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.560319 (E_RNA) where: Base-Base interactions energy: -369.122 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.083 local terms energy: -166.354733 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.408 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -535.517081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747465 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.493 local terms energy: -172.788877 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.278487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.626334 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.171 local terms energy: -157.074755 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -53.386 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -503.464943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424059 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -138.581 Base-Backbone interact. energy: 0.102 local terms energy: -154.529832 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -487.568927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.568927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.577829 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -136.514 Base-Backbone interact. energy: -1.022 local terms energy: -157.975356 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.211 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -430.874461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.172918 (E_RNA) where: Base-Base interactions energy: -292.260 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.038 local terms energy: -139.874950 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -424.824269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.824269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728456 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.806 local terms energy: -137.293254 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -573.145154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088797 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.621 local terms energy: -181.510300 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -560.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033765 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.012 local terms energy: -169.431907 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -557.037112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381523 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.090 local terms energy: -172.207199 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -542.109565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824652 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -165.179 Base-Backbone interact. energy: -1.068 local terms energy: -161.108027 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -535.363049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.319917 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.012 local terms energy: -169.853990 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -520.524221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648624 (E_RNA) where: Base-Base interactions energy: -346.795 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.446 local terms energy: -174.407025 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -497.693123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.693123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.193630 (E_RNA) where: Base-Base interactions energy: -339.130 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.667 local terms energy: -158.396702 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -497.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.974123 (E_RNA) where: Base-Base interactions energy: -330.474 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.134 local terms energy: -168.365551 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 1.557 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -465.265031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.265031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223005 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -134.653 Base-Backbone interact. energy: 1.544 local terms energy: -156.428381 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -434.079988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.079988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.261232 (E_RNA) where: Base-Base interactions energy: -305.952 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.546 local terms energy: -128.763331 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -571.312121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763329 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.138 local terms energy: -180.556459 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -577.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480951 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.138 local terms energy: -183.737748 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -549.837020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502170 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.335 local terms energy: -176.666955 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -546.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317184 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.638 local terms energy: -180.067046 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -521.828562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.828562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.549820 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.075 local terms energy: -154.940454 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -531.807438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.807438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920377 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.687 local terms energy: -178.341762 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -490.929712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.929712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.885882 (E_RNA) where: Base-Base interactions energy: -343.609 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.291 local terms energy: -148.985763 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -468.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.812359 (E_RNA) where: Base-Base interactions energy: -315.457 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.118 local terms energy: -153.237199 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -43.701 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -482.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897216 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.135 local terms energy: -138.335489 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -42.706 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -424.447121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.447121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.617824 (E_RNA) where: Base-Base interactions energy: -289.809 where: short stacking energy: -120.623 Base-Backbone interact. energy: -1.629 local terms energy: -134.179465 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -575.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029469 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.395 local terms energy: -180.280314 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -559.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894145 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.009 local terms energy: -185.155834 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -537.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544606 (E_RNA) where: Base-Base interactions energy: -366.044 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.615 local terms energy: -172.885889 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 2.230 (S_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: 242 Temperature: 1.050000 Total energy: -542.846933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.846933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612248 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -170.198 Base-Backbone interact. energy: 0.436 local terms energy: -170.854725 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -538.702157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492676 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.529 local terms energy: -173.710737 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.749 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -521.010844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.669638 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -161.766 Base-Backbone interact. energy: 0.671 local terms energy: -160.863964 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.217 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -495.938698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308444 (E_RNA) where: Base-Base interactions energy: -332.003 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.109 local terms energy: -165.197281 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -494.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.466366 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.036 local terms energy: -169.222489 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 1.506 (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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -483.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956343 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.032 local terms energy: -150.835593 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -414.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.118180 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.787 local terms energy: -122.496089 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 1.560 (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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -571.959139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609035 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.006 local terms energy: -180.908682 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -54.741 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -552.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929395 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.656 local terms energy: -183.021680 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -548.505122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094282 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.015 local terms energy: -174.170660 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -553.127385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787429 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.010 local terms energy: -177.455040 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.404 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -523.034253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.034253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475239 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.022 local terms energy: -169.386674 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -516.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105851 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -162.693 Base-Backbone interact. energy: 0.098 local terms energy: -146.139128 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -502.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.266542 (E_RNA) where: Base-Base interactions energy: -344.938 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.721 local terms energy: -158.608172 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -482.526285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.928403 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.330 local terms energy: -157.106511 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.749 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -495.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416288 (E_RNA) where: Base-Base interactions energy: -331.841 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.950 local terms energy: -163.624914 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -413.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136067 (E_RNA) where: Base-Base interactions energy: -295.231 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.774 local terms energy: -118.131236 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -584.431276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420900 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.061 local terms energy: -184.305440 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -556.218579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804171 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.006 local terms energy: -179.659725 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -55.139 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -551.372579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395786 (E_RNA) where: Base-Base interactions energy: -367.012 where: short stacking energy: -165.231 Base-Backbone interact. energy: 0.427 local terms energy: -186.811399 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 2.023 (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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -548.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489580 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -161.990 Base-Backbone interact. energy: -1.022 local terms energy: -172.597030 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.953 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -524.865811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410383 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -145.579 Base-Backbone interact. energy: -1.475 local terms energy: -153.882023 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -521.927558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813685 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.007 local terms energy: -163.249135 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -483.795795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.795795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274316 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.241 local terms energy: -141.293927 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.479 (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: 244 Temperature: 1.250000 Total energy: -475.843961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.286163 (E_RNA) where: Base-Base interactions energy: -340.047 where: short stacking energy: -135.719 Base-Backbone interact. energy: 0.727 local terms energy: -137.966058 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -440.895119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.895119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458087 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.382 local terms energy: -152.134327 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -425.111598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.605642 (E_RNA) where: Base-Base interactions energy: -284.826 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.282 local terms energy: -140.497110 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -580.451860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158096 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.594 local terms energy: -181.921579 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -561.768226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.768226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096624 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.584 local terms energy: -180.344934 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -551.209650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853906 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.003 local terms energy: -180.380467 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -545.958765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.000836 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.074 local terms energy: -174.752419 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -515.625160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.351133 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.280 local terms energy: -156.148484 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -47.274 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -518.622976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574822 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.074 local terms energy: -166.919222 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -50.320 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -509.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.544423 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.116 local terms energy: -159.369391 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.204694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755864 (E_RNA) where: Base-Base interactions energy: -339.901 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.265 local terms energy: -162.590555 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -52.000 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -461.016541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.016541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.057576 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -118.396 Base-Backbone interact. energy: 0.914 local terms energy: -149.731017 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -437.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.460926 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -114.765 Base-Backbone interact. energy: -2.270 local terms energy: -132.425865 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -572.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897025 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.011 local terms energy: -188.413148 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -57.594 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -563.741586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090906 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.006 local terms energy: -185.505416 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -54.780 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -559.596586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198235 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -165.955 Base-Backbone interact. energy: 0.415 local terms energy: -182.545878 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -541.023175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221924 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.239 local terms energy: -168.646723 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 1.199 (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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -509.542317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725599 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.860 local terms energy: -167.710155 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -522.628190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349691 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.530 local terms energy: -157.392490 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -501.029347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320400 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -146.632 Base-Backbone interact. energy: 0.446 local terms energy: -152.859875 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -43.282 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -466.670660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911694 (E_RNA) where: Base-Base interactions energy: -323.352 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.174 local terms energy: -145.386508 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -35.427 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -438.997630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.928602 (E_RNA) where: Base-Base interactions energy: -300.517 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.311 local terms energy: -139.100519 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -420.710245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.710245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.175395 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.344 local terms energy: -125.579764 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -33.499 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -573.142628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939013 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.002 local terms energy: -188.778425 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -564.353161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742097 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.844 local terms energy: -168.553680 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.320 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -547.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565979 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.699 local terms energy: -181.526324 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -553.216100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.216100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895726 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.010 local terms energy: -176.030950 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -54.750 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -525.514543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.362674 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -154.210 Base-Backbone interact. energy: 0.520 local terms energy: -154.183435 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -512.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666173 (E_RNA) where: Base-Base interactions energy: -342.633 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.052 local terms energy: -170.981062 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 1.237 (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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -510.096797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.096797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705827 (E_RNA) where: Base-Base interactions energy: -347.625 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.100 local terms energy: -162.981319 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -47.694 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -457.003877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.003877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.393546 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.326 local terms energy: -142.472727 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -445.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632074 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.483 local terms energy: -134.114147 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 3.764 (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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -418.637041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.637041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.047757 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -92.932 Base-Backbone interact. energy: -1.129 local terms energy: -145.530902 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -567.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950925 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.322 local terms energy: -183.725237 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -556.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255675 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.908 local terms energy: -183.826085 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -533.753332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.753332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050773 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.112 local terms energy: -171.248148 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -549.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900445 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.405 local terms energy: -173.926563 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -529.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.320884 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -135.430 Base-Backbone interact. energy: 0.079 local terms energy: -164.327590 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -511.646303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.639455 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.941 local terms energy: -151.885169 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -516.235253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461211 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -157.835 Base-Backbone interact. energy: -1.823 local terms energy: -162.200451 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -435.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462573 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.370 local terms energy: -141.096393 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -466.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.926438 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -131.508 Base-Backbone interact. energy: 0.460 local terms energy: -158.330021 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -433.424002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.424002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.136978 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -126.357 Base-Backbone interact. energy: 0.210 local terms energy: -125.207732 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -38.329 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -570.242516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340410 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.969 local terms energy: -184.329156 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -566.432955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236213 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.317 local terms energy: -192.138163 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -543.996878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.996878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551717 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.497 local terms energy: -181.307389 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -552.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458622 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.400 local terms energy: -191.171875 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -536.409960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958156 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -156.431 Base-Backbone interact. energy: -1.116 local terms energy: -168.201081 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -504.172789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986333 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.347 local terms energy: -157.227500 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -520.118714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.118714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.242078 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.370 local terms energy: -165.707031 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 3.123 (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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -478.916307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.916307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.650853 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.156 local terms energy: -140.210369 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -427.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.724944 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.049 local terms energy: -131.243688 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.014 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -435.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.487621 (E_RNA) where: Base-Base interactions energy: -305.374 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.244 local terms energy: -130.869015 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.282 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -572.980681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542359 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.043 local terms energy: -177.509449 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -52.748 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -562.495688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094175 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -179.646 Base-Backbone interact. energy: -0.013 local terms energy: -171.915077 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -53.542 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -542.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.015705 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.896 local terms energy: -168.552007 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -540.834766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.976804 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.092 local terms energy: -163.956982 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -544.576305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214998 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.529 local terms energy: -181.798162 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -506.999964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033738 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.056 local terms energy: -154.417244 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 1.034 (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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -462.316647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.316647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711026 (E_RNA) where: Base-Base interactions energy: -317.066 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.133 local terms energy: -148.512342 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -488.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421658 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.696 local terms energy: -147.268897 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.380 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -412.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320271 (E_RNA) where: Base-Base interactions energy: -277.844 where: short stacking energy: -103.190 Base-Backbone interact. energy: 0.341 local terms energy: -135.816742 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.751 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -409.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.682675 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.443 local terms energy: -130.170949 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -580.898129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983599 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.607 local terms energy: -176.848820 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -559.716310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340348 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.022 local terms energy: -175.935972 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.347 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -554.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513997 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -166.548 Base-Backbone interact. energy: 1.115 local terms energy: -174.776479 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 1.168 (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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -527.119443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.478689 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -146.085 Base-Backbone interact. energy: 2.161 local terms energy: -167.644078 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -525.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.476805 (E_RNA) where: Base-Base interactions energy: -359.011 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.940 local terms energy: -165.525939 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -513.282469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.282469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526462 (E_RNA) where: Base-Base interactions energy: -349.063 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.506 local terms energy: -164.957637 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -479.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.305524 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.008 local terms energy: -155.729565 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -43.143 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -484.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502284 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.502 local terms energy: -135.688219 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -425.327034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.327034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.498801 (E_RNA) where: Base-Base interactions energy: -289.930 where: short stacking energy: -105.920 Base-Backbone interact. energy: 0.435 local terms energy: -137.003268 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -424.544808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.544808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.897654 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -119.333 Base-Backbone interact. energy: -1.608 local terms energy: -138.750282 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -569.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615680 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.495 local terms energy: -174.713710 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -556.598905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.333065 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -166.069 Base-Backbone interact. energy: 0.391 local terms energy: -178.526495 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -553.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729518 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.135 local terms energy: -183.155105 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -57.977 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -520.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216886 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -149.794 Base-Backbone interact. energy: 0.164 local terms energy: -159.906565 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.318 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -516.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.347573 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.495 local terms energy: -159.685692 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -513.637252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120624 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.005 local terms energy: -181.383048 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -471.954888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.583735 (E_RNA) where: Base-Base interactions energy: -315.577 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.409 local terms energy: -156.598214 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -42.712 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -475.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787773 (E_RNA) where: Base-Base interactions energy: -319.527 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.064 local terms energy: -156.196931 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -42.571 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -461.150290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.150290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180564 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.732 local terms energy: -133.672221 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -405.884025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.884025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.045566 (E_RNA) where: Base-Base interactions energy: -274.935 where: short stacking energy: -102.296 Base-Backbone interact. energy: 0.583 local terms energy: -132.693701 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -563.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455538 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.737 local terms energy: -179.867633 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -568.411744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555899 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.225 local terms energy: -187.932312 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -558.383201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927897 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.008 local terms energy: -181.362488 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -545.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679286 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.823 local terms energy: -175.910418 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.318 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -514.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127027 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.520 local terms energy: -151.060435 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 1.133 (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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -517.363159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665682 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -139.353 Base-Backbone interact. energy: 0.312 local terms energy: -171.199664 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -500.651377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.651377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.610863 (E_RNA) where: Base-Base interactions energy: -343.554 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.071 local terms energy: -158.985578 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -485.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951072 (E_RNA) where: Base-Base interactions energy: -334.236 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.113 local terms energy: -152.602279 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -448.841105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.303496 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -118.592 Base-Backbone interact. energy: 1.522 local terms energy: -153.768564 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -415.536578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.536578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676858 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -125.464 Base-Backbone interact. energy: 0.771 local terms energy: -148.783689 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -572.788900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105817 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.388 local terms energy: -183.155708 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -537.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.024875 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -176.496 Base-Backbone interact. energy: 0.284 local terms energy: -160.329494 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 1.206 (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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -578.271508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636950 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.029 local terms energy: -187.035599 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -54.084 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: 254 Temperature: 1.050000 Total energy: -531.110857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037498 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.004 local terms energy: -166.877806 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -535.550813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547121 (E_RNA) where: Base-Base interactions energy: -361.370 where: short stacking energy: -154.628 Base-Backbone interact. energy: 0.372 local terms energy: -175.548715 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -53.314 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -515.872443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908411 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -148.666 Base-Backbone interact. energy: -1.075 local terms energy: -158.806586 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -504.458510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870288 (E_RNA) where: Base-Base interactions energy: -343.234 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.466 local terms energy: -162.170491 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -476.442501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599105 (E_RNA) where: Base-Base interactions energy: -328.244 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.636 local terms energy: -148.719156 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -458.424027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945722 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.415 local terms energy: -139.584346 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 1.522 (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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -447.026928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362673 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.838 local terms energy: -130.124509 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -42.701 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -568.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.255269 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -169.494 Base-Backbone interact. energy: -1.020 local terms energy: -184.925591 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -572.070648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096338 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.472 local terms energy: -179.959038 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -548.587141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151400 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.065 local terms energy: -169.097420 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -545.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199495 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.004 local terms energy: -171.322805 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -55.243 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -502.164521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.162986 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.705 local terms energy: -163.701108 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -514.233871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942301 (E_RNA) where: Base-Base interactions energy: -344.949 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.831 local terms energy: -169.162015 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -516.123641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139688 (E_RNA) where: Base-Base interactions energy: -351.717 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.059 local terms energy: -165.364388 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -473.632700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.863327 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.138 local terms energy: -149.876992 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -469.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744618 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -130.958 Base-Backbone interact. energy: -1.663 local terms energy: -137.446527 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -434.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.200333 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.238 local terms energy: -132.023926 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -581.317135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773913 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -178.762 Base-Backbone interact. energy: -0.666 local terms energy: -186.603684 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -559.109303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282196 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.236 local terms energy: -171.101473 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -560.216183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420958 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.089 local terms energy: -169.613640 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.181 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -552.079984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589761 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.008 local terms energy: -180.640951 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -531.608907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.608907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255657 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.010 local terms energy: -182.240489 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -54.197 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -513.418471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.418471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177266 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.263 local terms energy: -163.428711 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -500.204794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.826826 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.117 local terms energy: -143.483035 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -48.614 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -481.188967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.186069 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -138.098 Base-Backbone interact. energy: -1.745 local terms energy: -149.139502 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -44.834 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -453.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717709 (E_RNA) where: Base-Base interactions energy: -323.029 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.978 local terms energy: -130.710913 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -376.274437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.274437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.014122 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.475 local terms energy: -121.139075 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -572.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532447 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.005 local terms energy: -191.894399 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -57.086 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -569.182748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778107 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.934 local terms energy: -190.780668 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -548.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.182776 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.195 local terms energy: -176.636264 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -538.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446760 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.048 local terms energy: -177.456749 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -518.434227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.434227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432961 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -151.078 Base-Backbone interact. energy: -1.748 local terms energy: -159.311005 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -513.198000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741039 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -149.526 Base-Backbone interact. energy: 1.145 local terms energy: -159.814579 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -498.414456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.414456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.930050 (E_RNA) where: Base-Base interactions energy: -343.414 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.728 local terms energy: -156.788857 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 2.516 (S_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: 257 Temperature: 1.250000 Total energy: -451.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.033037 (E_RNA) where: Base-Base interactions energy: -317.015 where: short stacking energy: -131.776 Base-Backbone interact. energy: 1.007 local terms energy: -139.025242 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.119 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -423.534454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.534454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838177 (E_RNA) where: Base-Base interactions energy: -310.544 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.679 local terms energy: -114.615176 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -356.058665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.247601 (E_RNA) where: Base-Base interactions energy: -241.773 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.411 local terms energy: -119.064168 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -569.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481081 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -167.556 Base-Backbone interact. energy: -1.462 local terms energy: -183.606942 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -55.522 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -561.987942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954331 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.025 local terms energy: -182.028508 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -543.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.980894 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.057 local terms energy: -174.614715 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -527.816309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.816309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.274432 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.044 local terms energy: -162.427985 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -527.497694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425640 (E_RNA) where: Base-Base interactions energy: -353.719 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.118 local terms energy: -175.588110 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -517.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879113 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.122 local terms energy: -157.918028 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.457 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -496.306969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456593 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.467 local terms energy: -144.083184 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -457.332238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.116632 (E_RNA) where: Base-Base interactions energy: -330.397 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.082 local terms energy: -130.637002 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -430.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359222 (E_RNA) where: Base-Base interactions energy: -294.241 where: short stacking energy: -120.516 Base-Backbone interact. energy: -1.815 local terms energy: -135.303347 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -393.718710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.718710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536950 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -103.535 Base-Backbone interact. energy: -1.036 local terms energy: -132.562254 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -568.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726173 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.446 local terms energy: -191.866755 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -561.749069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.437783 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -170.139 Base-Backbone interact. energy: 0.142 local terms energy: -174.501865 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -544.099645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299224 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.045 local terms energy: -176.416044 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -545.203668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.203668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536301 (E_RNA) where: Base-Base interactions energy: -363.923 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.084 local terms energy: -181.529306 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -511.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.923700 (E_RNA) where: Base-Base interactions energy: -353.117 where: short stacking energy: -143.168 Base-Backbone interact. energy: 1.415 local terms energy: -161.221437 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -519.447875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.447875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.239090 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.367 local terms energy: -154.680816 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -46.255 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -503.072136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.072136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527553 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.212 local terms energy: -144.186427 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -475.154535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725286 (E_RNA) where: Base-Base interactions energy: -344.843 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.082 local terms energy: -131.799771 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -454.628256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389466 (E_RNA) where: Base-Base interactions energy: -315.222 where: short stacking energy: -131.170 Base-Backbone interact. energy: 1.581 local terms energy: -142.748134 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -422.053105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.053105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.673770 (E_RNA) where: Base-Base interactions energy: -292.592 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.148 local terms energy: -129.934067 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -27.720 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -558.188393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269338 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -166.250 Base-Backbone interact. energy: 0.636 local terms energy: -180.148631 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -566.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311457 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.873 local terms energy: -189.404730 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -550.513161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044848 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.731 local terms energy: -181.159646 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -531.683608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042424 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -152.724 Base-Backbone interact. energy: 0.408 local terms energy: -168.156740 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -526.523056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.942219 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.052 local terms energy: -160.180310 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -45.433 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -506.139157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613244 (E_RNA) where: Base-Base interactions energy: -353.121 where: short stacking energy: -132.493 Base-Backbone interact. energy: 1.851 local terms energy: -155.343456 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -45.600 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -497.501806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890027 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.335 local terms energy: -159.476656 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -50.667 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -459.234136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581371 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.225 local terms energy: -147.829678 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -433.643289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.643289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753611 (E_RNA) where: Base-Base interactions energy: -285.056 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.159 local terms energy: -150.538477 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -448.180517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.180517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.640141 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -123.180 Base-Backbone interact. energy: -1.114 local terms energy: -153.057716 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -572.923624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.322199 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.156 local terms energy: -183.823862 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -562.803804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178803 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.821 local terms energy: -179.051870 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -54.277 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -548.797024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648444 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.004 local terms energy: -184.514834 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -54.324 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -527.984421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.713261 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.026 local terms energy: -161.042650 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -523.531375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765768 (E_RNA) where: Base-Base interactions energy: -358.784 where: short stacking energy: -151.207 Base-Backbone interact. energy: 0.344 local terms energy: -166.326090 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.401 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -535.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312028 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.295 local terms energy: -174.277779 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -508.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716151 (E_RNA) where: Base-Base interactions energy: -350.228 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.368 local terms energy: -159.120921 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.383 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -475.377194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714183 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.860 local terms energy: -140.438725 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -425.315554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.315554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497659 (E_RNA) where: Base-Base interactions energy: -292.164 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.109 local terms energy: -137.443051 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -449.475000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.475000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.050469 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.387 local terms energy: -144.672374 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -570.994580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026546 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -165.484 Base-Backbone interact. energy: 0.562 local terms energy: -191.213372 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568817 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.025 local terms energy: -174.589340 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -524.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434267 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -146.638 Base-Backbone interact. energy: 0.875 local terms energy: -161.863453 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.189 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -528.572930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380320 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.539 local terms energy: -169.148646 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -529.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716971 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.141 local terms energy: -165.781904 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 1.088 (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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -517.491925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.491925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649224 (E_RNA) where: Base-Base interactions energy: -352.433 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.576 local terms energy: -165.640013 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -488.743110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.743110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835419 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.655 local terms energy: -149.933069 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -495.265119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.265119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942820 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -145.707 Base-Backbone interact. energy: 2.292 local terms energy: -151.812380 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -52.530 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -470.106873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.012880 (E_RNA) where: Base-Base interactions energy: -320.489 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.716 local terms energy: -149.807957 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -455.046340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189291 (E_RNA) where: Base-Base interactions energy: -313.347 where: short stacking energy: -122.757 Base-Backbone interact. energy: 0.109 local terms energy: -142.951305 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -562.069086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770075 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.008 local terms energy: -184.948465 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -566.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612026 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.030 local terms energy: -179.400443 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -54.338 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -533.988129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903147 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.617 local terms energy: -169.899821 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -534.241997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734306 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.101 local terms energy: -164.626787 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -526.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.389983 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.592 local terms energy: -159.512568 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -516.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725641 (E_RNA) where: Base-Base interactions energy: -345.983 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.867 local terms energy: -170.875503 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -485.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821967 (E_RNA) where: Base-Base interactions energy: -338.705 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.394 local terms energy: -147.722806 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -472.261742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.261742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.182766 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.620 local terms energy: -135.922126 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -495.684605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.653792 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -148.097 Base-Backbone interact. energy: 0.208 local terms energy: -164.205198 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -472.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.602445 (E_RNA) where: Base-Base interactions energy: -328.032 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.548 local terms energy: -146.022261 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494641 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.222 local terms energy: -184.437215 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -56.006 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -576.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175432 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.318 local terms energy: -186.989863 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -547.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.661704 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -157.366 Base-Backbone interact. energy: -1.068 local terms energy: -182.745637 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -544.920894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.920894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448307 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.883 local terms energy: -173.858151 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -533.448130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527430 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.150 local terms energy: -174.072014 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 2.079 (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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -518.859291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.859291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537354 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.892 local terms energy: -186.432868 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -49.501 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -502.464300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.464300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648111 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -146.673 Base-Backbone interact. energy: 0.941 local terms energy: -154.183292 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.272 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -474.324353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.808501 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.052 local terms energy: -151.232076 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.064 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -467.328902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.328902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.705057 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -132.027 Base-Backbone interact. energy: 0.410 local terms energy: -146.226553 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -457.756462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.756462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192817 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.326 local terms energy: -143.648466 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -573.452468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183811 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.247 local terms energy: -182.832997 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -55.093 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: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -548.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410591 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -164.757 Base-Backbone interact. energy: -1.785 local terms energy: -174.032721 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -542.273002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221695 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -156.668 Base-Backbone interact. energy: 0.630 local terms energy: -172.796423 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.949 (S_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: 265 Temperature: 1.050000 Total energy: -539.715036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402696 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.083 local terms energy: -172.367120 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -530.936951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.936951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620183 (E_RNA) where: Base-Base interactions energy: -367.014 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.126 local terms energy: -164.480226 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -51.942 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -516.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047169 (E_RNA) where: Base-Base interactions energy: -348.965 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.387 local terms energy: -167.694769 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -508.143107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.032996 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -146.759 Base-Backbone interact. energy: 0.346 local terms energy: -163.082590 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -482.613741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.507539 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -149.886 Base-Backbone interact. energy: -1.149 local terms energy: -152.255744 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -468.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.005721 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -133.258 Base-Backbone interact. energy: -1.262 local terms energy: -141.185925 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -43.082 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -454.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.478068 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -111.839 Base-Backbone interact. energy: 3.862 local terms energy: -123.343894 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -569.767537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140400 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.331 local terms energy: -178.866774 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -549.966969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.966969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657591 (E_RNA) where: Base-Base interactions energy: -368.972 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.532 local terms energy: -182.153500 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -539.442764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095809 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.010 local terms energy: -167.493020 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.146 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -534.209375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.209375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951332 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.003 local terms energy: -160.576523 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -52.945 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -531.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.273413 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -152.178 Base-Backbone interact. energy: -1.255 local terms energy: -163.115471 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.281 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -489.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.939193 (E_RNA) where: Base-Base interactions energy: -340.651 where: short stacking energy: -124.616 Base-Backbone interact. energy: -1.059 local terms energy: -149.229041 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 1.419 (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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -514.761141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067537 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.105 local terms energy: -164.463232 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 1.306 (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: 266 Temperature: 1.250000 Total energy: -483.646798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.646798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.499029 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -145.767 Base-Backbone interact. energy: -1.311 local terms energy: -149.157437 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -459.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.529987 (E_RNA) where: Base-Base interactions energy: -313.724 where: short stacking energy: -126.571 Base-Backbone interact. energy: 4.441 local terms energy: -151.246322 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.887280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.887280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773301 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.028 local terms energy: -154.289273 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -572.185980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135377 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.018 local terms energy: -181.501986 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 0.949 (S_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: 267 Temperature: 0.950000 Total energy: -556.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862862 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.103 local terms energy: -174.052084 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -553.918165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874288 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.810 local terms energy: -183.512709 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -539.706385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.296333 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -175.565492 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -55.975 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -528.992306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.992252 (E_RNA) where: Base-Base interactions energy: -349.995 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.014 local terms energy: -179.983218 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.349 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -514.545606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.545606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732691 (E_RNA) where: Base-Base interactions energy: -355.481 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.315 local terms energy: -159.935792 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -504.912785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644900 (E_RNA) where: Base-Base interactions energy: -347.403 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.371 local terms energy: -159.871239 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -494.923358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.265495 (E_RNA) where: Base-Base interactions energy: -341.588 where: short stacking energy: -143.082 Base-Backbone interact. energy: 0.060 local terms energy: -156.736846 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -466.194722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.212123 (E_RNA) where: Base-Base interactions energy: -323.259 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.248 local terms energy: -144.705057 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 2.017 (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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -452.679225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.679225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.407923 (E_RNA) where: Base-Base interactions energy: -322.569 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.033 local terms energy: -130.805416 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -570.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636547 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.025 local terms energy: -189.121775 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -559.073628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728795 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.917 local terms energy: -176.268152 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.168 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -564.318291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697350 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.600 local terms energy: -184.067915 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -540.460751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.416300 (E_RNA) where: Base-Base interactions energy: -362.114 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.504 local terms energy: -178.798048 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -51.116 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -530.535067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043226 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.008 local terms energy: -162.638480 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -512.993405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.993405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255224 (E_RNA) where: Base-Base interactions energy: -348.433 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.414 local terms energy: -166.408559 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 2.262 (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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.523502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190846 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -148.488 Base-Backbone interact. energy: 0.159 local terms energy: -149.510054 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -494.611763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082630 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -147.118 Base-Backbone interact. energy: -1.531 local terms energy: -157.656421 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -460.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.401530 (E_RNA) where: Base-Base interactions energy: -314.970 where: short stacking energy: -138.433 Base-Backbone interact. energy: 0.583 local terms energy: -147.014576 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.020 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -432.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.726282 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -127.604 Base-Backbone interact. energy: -0.324 local terms energy: -129.402992 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.503 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -565.770800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605872 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -177.315 Base-Backbone interact. energy: -0.100 local terms energy: -175.914116 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -549.694131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167791 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -156.912 Base-Backbone interact. energy: 0.666 local terms energy: -181.497965 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.967 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: 269 Temperature: 1.000000 Total energy: -546.567391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311852 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.108 local terms energy: -171.439418 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 1.744 (S_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: 269 Temperature: 1.050000 Total energy: -540.829954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585035 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.012 local terms energy: -175.626928 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -519.381558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964654 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.924 local terms energy: -157.798399 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -498.490131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241309 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.389 local terms energy: -153.577708 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -478.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594073 (E_RNA) where: Base-Base interactions energy: -323.089 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.612 local terms energy: -157.893058 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -469.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644519 (E_RNA) where: Base-Base interactions energy: -322.165 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.504 local terms energy: -146.975481 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -483.175552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.175552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.378693 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.095 local terms energy: -145.574290 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -422.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.566811 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -116.635 Base-Backbone interact. energy: -0.789 local terms energy: -147.620652 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -569.949242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656154 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.708 local terms energy: -184.389599 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -55.546 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -574.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740520 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -167.984 Base-Backbone interact. energy: -1.011 local terms energy: -180.918936 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -545.980967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362611 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.431 local terms energy: -174.389848 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -531.070542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.070542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446335 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.088 local terms energy: -171.895735 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -512.907797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881454 (E_RNA) where: Base-Base interactions energy: -338.508 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.004 local terms energy: -175.369952 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -523.557458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337976 (E_RNA) where: Base-Base interactions energy: -348.144 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.618 local terms energy: -175.575280 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -53.106 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -465.829726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.829726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292249 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -136.897 Base-Backbone interact. energy: 2.998 local terms energy: -139.598923 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.593 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -456.052631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651356 (E_RNA) where: Base-Base interactions energy: -307.502 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.025 local terms energy: -150.123521 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -470.585961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.585961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.999315 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.603 local terms energy: -145.684438 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -413.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.984436 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.382 local terms energy: -125.530594 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -569.361125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101332 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.013 local terms energy: -181.900741 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -546.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369688 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.637 local terms energy: -165.685321 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.245 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -548.649627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100509 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -156.557 Base-Backbone interact. energy: 0.144 local terms energy: -183.216426 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -57.338 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -543.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915868 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.234 local terms energy: -164.316231 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -507.123686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836203 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.415 local terms energy: -161.025321 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -472.611483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.879264 (E_RNA) where: Base-Base interactions energy: -321.069 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.119 local terms energy: -152.690802 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 1.268 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -511.326639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.739207 (E_RNA) where: Base-Base interactions energy: -350.756 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.021 local terms energy: -160.961482 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -457.322801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.646582 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.183 local terms energy: -146.909208 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -448.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.485262 (E_RNA) where: Base-Base interactions energy: -295.053 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.866 local terms energy: -153.566786 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -410.068754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.952313 (E_RNA) where: Base-Base interactions energy: -286.000 where: short stacking energy: -103.103 Base-Backbone interact. energy: -1.222 local terms energy: -128.731049 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -576.424716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548249 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.128 local terms energy: -176.430116 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -551.547903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013444 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.199 local terms energy: -170.822943 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -54.404 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -565.203414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643805 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.230 local terms energy: -190.446841 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 2.440 (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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -527.407799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606878 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.047 local terms energy: -170.029454 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 1.199 (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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -531.913100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808244 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -166.683 Base-Backbone interact. energy: -1.924 local terms energy: -175.485126 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -52.857 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -495.709367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.716291 (E_RNA) where: Base-Base interactions energy: -337.656 where: short stacking energy: -133.284 Base-Backbone interact. energy: -1.016 local terms energy: -158.044013 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -517.145979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260814 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.040 local terms energy: -160.051766 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -482.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020611 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -136.057 Base-Backbone interact. energy: 0.890 local terms energy: -150.546455 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -42.118 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -451.704485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.769696 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.192 local terms energy: -155.849463 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 1.065 (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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -408.913731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.913731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.954694 (E_RNA) where: Base-Base interactions energy: -283.644 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.338 local terms energy: -126.973120 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 2.041 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -575.279499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574356 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.289 local terms energy: -169.621177 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -54.572 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -563.312293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795311 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.577 local terms energy: -164.746288 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -559.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319838 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.588 local terms energy: -182.107248 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -50.135 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -544.847815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.847815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.565769 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.093 local terms energy: -180.359500 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -531.066276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.066276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578662 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.439 local terms energy: -165.676439 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.379 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -497.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.658574 (E_RNA) where: Base-Base interactions energy: -343.775 where: short stacking energy: -137.449 Base-Backbone interact. energy: 0.771 local terms energy: -156.654769 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -508.910545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.910545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725134 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -150.097 Base-Backbone interact. energy: 0.673 local terms energy: -164.396269 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -470.330530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.330530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.177245 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.676 local terms energy: -137.286495 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -448.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.184409 (E_RNA) where: Base-Base interactions energy: -316.613 where: short stacking energy: -120.369 Base-Backbone interact. energy: 0.326 local terms energy: -132.897315 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -36.019 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -438.398353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.398353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.611000 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.730 local terms energy: -128.920336 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 2.213 (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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -574.795704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162239 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.150 local terms energy: -185.676855 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -552.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633889 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.043 local terms energy: -171.572636 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -547.153523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834547 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -160.206 Base-Backbone interact. energy: 0.442 local terms energy: -178.662751 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -545.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561723 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.212 local terms energy: -174.592444 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -530.451597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.451597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900673 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.810 local terms energy: -167.877959 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -47.948 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -523.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792255 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.343 local terms energy: -164.727942 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -512.173000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665303 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -140.248 Base-Backbone interact. energy: -1.150 local terms energy: -154.983730 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -476.856881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213213 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -146.749 Base-Backbone interact. energy: 0.159 local terms energy: -141.790190 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -47.221 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -474.771267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.771267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467295 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -137.378 Base-Backbone interact. energy: 1.745 local terms energy: -154.958680 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -419.217899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.769033 (E_RNA) where: Base-Base interactions energy: -275.550 where: short stacking energy: -103.618 Base-Backbone interact. energy: 1.022 local terms energy: -146.241070 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.551 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -574.034809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928399 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.004 local terms energy: -190.805849 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -554.780137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473403 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.697 local terms energy: -185.424396 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -54.987 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -563.075942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695278 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -167.522 Base-Backbone interact. energy: -1.800 local terms energy: -177.814529 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -539.208647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396611 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -166.010 Base-Backbone interact. energy: -1.063 local terms energy: -161.145342 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -520.030394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.458565 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.374 local terms energy: -160.280521 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.777 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -517.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357424 (E_RNA) where: Base-Base interactions energy: -353.008 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.119 local terms energy: -165.230535 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.129 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -482.361875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937082 (E_RNA) where: Base-Base interactions energy: -338.004 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.306 local terms energy: -145.626563 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 1.575 (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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -437.258744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.258744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.782868 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.171 local terms energy: -134.833690 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -491.385745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506488 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -130.743 Base-Backbone interact. energy: 0.424 local terms energy: -170.799019 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.357 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -403.497856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.255027 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.499 local terms energy: -139.509027 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -560.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785172 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.052 local terms energy: -186.226955 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -50.007 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.813190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.813190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747813 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -162.159 Base-Backbone interact. energy: 0.441 local terms energy: -182.644072 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -57.285 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -543.528982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879533 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.142 local terms energy: -177.228277 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -540.328593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005906 (E_RNA) where: Base-Base interactions energy: -375.357 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.392 local terms energy: -165.257271 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -530.324370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959411 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.774 local terms energy: -166.677154 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.571 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -514.532365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244150 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.057 local terms energy: -165.729892 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -490.479622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.479622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165181 (E_RNA) where: Base-Base interactions energy: -330.173 where: short stacking energy: -142.521 Base-Backbone interact. energy: -1.075 local terms energy: -160.917533 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 1.686 (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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -430.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.570343 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -117.146 Base-Backbone interact. energy: -0.177 local terms energy: -134.356559 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -510.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089115 (E_RNA) where: Base-Base interactions energy: -349.147 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.665 local terms energy: -161.277127 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -52.125 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -437.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.396855 (E_RNA) where: Base-Base interactions energy: -299.023 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.333 local terms energy: -139.040805 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -575.077273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838328 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -169.809 Base-Backbone interact. energy: -1.136 local terms energy: -186.116980 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -59.417 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -558.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425987 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -173.355761 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -57.329 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -543.845225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422237 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -154.891 Base-Backbone interact. energy: -1.054 local terms energy: -178.654399 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -549.878351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.887667 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -166.247 Base-Backbone interact. energy: 2.303 local terms energy: -174.772449 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -538.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802523 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.899 local terms energy: -172.369699 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -515.202087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.110990 (E_RNA) where: Base-Base interactions energy: -351.941 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.443 local terms energy: -163.727218 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -494.478630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530372 (E_RNA) where: Base-Base interactions energy: -340.859 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.546 local terms energy: -154.125682 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -445.930491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.930491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.390517 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.276 local terms energy: -130.211495 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -426.394623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.394623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875144 (E_RNA) where: Base-Base interactions energy: -288.190 where: short stacking energy: -116.816 Base-Backbone interact. energy: -0.219 local terms energy: -141.466227 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 3.481 (S_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: 277 Temperature: 1.350000 Total energy: -428.684559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.684559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.861312 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -111.411 Base-Backbone interact. energy: 0.004 local terms energy: -141.694601 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -570.667953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441044 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.005 local terms energy: -187.896800 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -565.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008376 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.381 local terms energy: -183.554474 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -550.687808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531709 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.003 local terms energy: -183.214512 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -56.310 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -547.756327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988907 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.732 local terms energy: -176.551006 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -536.747023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.747023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158618 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.725 local terms energy: -164.215241 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -515.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549767 (E_RNA) where: Base-Base interactions energy: -351.589 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.032 local terms energy: -163.929366 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -499.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762848 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.422 local terms energy: -151.949718 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -436.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576878 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -121.774 Base-Backbone interact. energy: 2.727 local terms energy: -140.016499 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -426.896903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.896903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.535405 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.804 local terms energy: -132.316092 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -432.571337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.571337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.752651 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -120.746 Base-Backbone interact. energy: 1.107 local terms energy: -124.529146 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -572.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406230 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -170.482 Base-Backbone interact. energy: -1.549 local terms energy: -191.093993 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -564.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961558 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.483 local terms energy: -179.779886 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -552.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283718 (E_RNA) where: Base-Base interactions energy: -379.465 where: short stacking energy: -164.528 Base-Backbone interact. energy: -1.018 local terms energy: -173.801121 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -531.687883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.191472 (E_RNA) where: Base-Base interactions energy: -366.771 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.608 local terms energy: -164.812944 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -48.177 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -549.807801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125130 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.005 local terms energy: -172.868835 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -521.992659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034019 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.181 local terms energy: -167.114192 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -495.326732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.399004 (E_RNA) where: Base-Base interactions energy: -336.122 where: short stacking energy: -144.530 Base-Backbone interact. energy: 0.300 local terms energy: -160.576325 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -479.906682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.906682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.943820 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -130.498 Base-Backbone interact. energy: 0.328 local terms energy: -156.726013 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -433.261137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.261137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.176643 (E_RNA) where: Base-Base interactions energy: -311.947 where: short stacking energy: -116.662 Base-Backbone interact. energy: 0.080 local terms energy: -122.308876 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -433.344866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.391579 (E_RNA) where: Base-Base interactions energy: -295.664 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.608 local terms energy: -138.119443 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -580.626143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551716 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -169.952 Base-Backbone interact. energy: -1.209 local terms energy: -191.125513 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -56.076 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -561.794046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496074 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.004 local terms energy: -177.770500 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -561.982457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892939 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.791 local terms energy: -176.465624 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -528.340246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.340246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010021 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.350 local terms energy: -161.015441 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -534.275207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213814 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.479 local terms energy: -167.141681 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -511.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.201820 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.725 local terms energy: -162.210907 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -48.990 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -442.690502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.548185 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -114.563 Base-Backbone interact. energy: 0.049 local terms energy: -140.769011 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -28.701 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: 280 Temperature: 1.250000 Total energy: -485.131329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.131329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.902051 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -135.217 Base-Backbone interact. energy: 0.211 local terms energy: -155.185695 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -482.369750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.369750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.882361 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.440 local terms energy: -147.614547 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -402.151140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.151140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.264499 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.111 local terms energy: -149.949394 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -577.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639956 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.466 local terms energy: -184.795961 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -572.063669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728865 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -170.895 Base-Backbone interact. energy: 0.082 local terms energy: -185.265451 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -545.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322986 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -174.839 Base-Backbone interact. energy: -1.273 local terms energy: -167.877354 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -53.723 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -528.529022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.529022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221561 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.108 local terms energy: -166.687800 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. 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: -538.735088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417309 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.030 local terms energy: -168.873291 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -470.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.147053 (E_RNA) where: Base-Base interactions energy: -313.526 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.235 local terms energy: -159.386192 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -41.516 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -498.835043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.835043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.508532 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.023 local terms energy: -154.619131 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -496.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728920 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.638 local terms energy: -156.852432 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -433.135145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.135145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.865462 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -119.227 Base-Backbone interact. energy: -1.008 local terms energy: -128.746309 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -393.063252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.063252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401829 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -102.100 Base-Backbone interact. energy: -1.020 local terms energy: -148.390110 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -563.964824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344438 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -167.993 Base-Backbone interact. energy: 0.608 local terms energy: -173.876337 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.377 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -573.353093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520211 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.680 local terms energy: -188.630519 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -545.002108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049130 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.045 local terms energy: -169.377852 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -532.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881703 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.615 local terms energy: -170.303191 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -54.213 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -521.765772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416955 (E_RNA) where: Base-Base interactions energy: -361.162 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.519 local terms energy: -160.736370 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -484.316794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466003 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.365 local terms energy: -152.882898 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -488.257038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.257038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778946 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.877 local terms energy: -152.269770 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -457.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021878 (E_RNA) where: Base-Base interactions energy: -313.762 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.543 local terms energy: -144.717159 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 1.152 (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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -446.591930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857382 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -127.361 Base-Backbone interact. energy: 0.211 local terms energy: -145.860968 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -425.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.924326 (E_RNA) where: Base-Base interactions energy: -295.310 where: short stacking energy: -114.602 Base-Backbone interact. energy: -0.171 local terms energy: -130.442975 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -2.161 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -567.986934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149386 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.161 local terms energy: -181.457002 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -564.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644508 (E_RNA) where: Base-Base interactions energy: -387.002 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.028 local terms energy: -177.614587 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -556.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470103 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.980 local terms energy: -165.860682 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -538.644642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.644642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819000 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.357 local terms energy: -178.413004 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -530.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.962728 (E_RNA) where: Base-Base interactions energy: -356.273 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.246 local terms energy: -174.443725 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -56.800 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -522.035214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479325 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.904 local terms energy: -156.563430 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 1.444 (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: 283 Temperature: 1.200000 Total energy: -495.378511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284847 (E_RNA) where: Base-Base interactions energy: -331.929 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.242 local terms energy: -164.113350 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -467.983151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.983151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112399 (E_RNA) where: Base-Base interactions energy: -319.613 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.453 local terms energy: -149.047266 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -476.769448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.769448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.284893 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.231 local terms energy: -140.168583 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -425.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857903 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.690 local terms energy: -136.414823 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.951 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: 284 Temperature: 0.900000 Total energy: -572.435096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951232 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.791 local terms energy: -177.145698 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -52.144 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -553.390557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172810 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.602 local terms energy: -182.081044 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -556.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471132 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.750 local terms energy: -180.980832 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -554.314114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755103 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.251 local terms energy: -175.414489 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 1.441 (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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -537.752061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258810 (E_RNA) where: Base-Base interactions energy: -365.816 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.114 local terms energy: -172.328647 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -494.798094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627893 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -133.834 Base-Backbone interact. energy: -0.379 local terms energy: -154.545486 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 1.830 (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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -506.576505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.576505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476021 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -144.633 Base-Backbone interact. energy: 0.868 local terms energy: -154.615909 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -473.674043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.674043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.942626 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -134.027 Base-Backbone interact. energy: 0.705 local terms energy: -163.809716 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -449.188159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.083224 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.921 local terms energy: -154.533668 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -434.616479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.616479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.461625 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.202 local terms energy: -144.892745 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -566.149507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814627 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.459 local terms energy: -177.802398 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -567.187186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071913 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -164.431 Base-Backbone interact. energy: 0.257 local terms energy: -183.233251 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -53.073 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -541.268780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680738 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.919 local terms energy: -165.317239 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -51.376 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -552.580332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046195 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -164.235 Base-Backbone interact. energy: -1.007 local terms energy: -174.164498 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -521.284708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925740 (E_RNA) where: Base-Base interactions energy: -355.259 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.187 local terms energy: -166.479410 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -44.553 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -520.742888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.742888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481095 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.011 local terms energy: -160.019079 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -46.247 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -500.779237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488373 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.486 local terms energy: -157.172833 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -480.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569929 (E_RNA) where: Base-Base interactions energy: -327.817 where: short stacking energy: -135.747 Base-Backbone interact. energy: 0.597 local terms energy: -156.350010 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 2.695 (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: 285 Temperature: 1.300000 Total energy: -453.308608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.308608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025530 (E_RNA) where: Base-Base interactions energy: -310.845 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.491 local terms energy: -142.689266 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -39.424 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: 285 Temperature: 1.350000 Total energy: -463.520494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.520494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.302969 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.504 local terms energy: -129.279412 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. 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: -565.528020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965298 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.481 local terms energy: -177.154537 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -57.027 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -570.225389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110151 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.011 local terms energy: -189.298826 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -56.729 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -548.379512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109007 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.619 local terms energy: -169.845556 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -533.772785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.364023 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.001 local terms energy: -171.955999 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.350 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.337762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829569 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -169.649 Base-Backbone interact. energy: 1.471 local terms energy: -177.775250 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -533.322765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334024 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.084 local terms energy: -167.903743 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -472.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.463044 (E_RNA) where: Base-Base interactions energy: -324.007 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.228 local terms energy: -149.227746 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -491.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.545852 (E_RNA) where: Base-Base interactions energy: -334.004 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.141 local terms energy: -158.400130 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -473.017004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596393 (E_RNA) where: Base-Base interactions energy: -329.758 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.140 local terms energy: -145.698671 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -440.192264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.192264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.464385 (E_RNA) where: Base-Base interactions energy: -293.493 where: short stacking energy: -123.913 Base-Backbone interact. energy: 0.833 local terms energy: -148.804452 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 1.272 (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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -571.715728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540147 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.537 local terms energy: -184.314884 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -562.808875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783970 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.050 local terms energy: -181.134200 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -551.956697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804478 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.080 local terms energy: -169.226832 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -538.669303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.669303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465423 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -158.511 Base-Backbone interact. energy: 2.489 local terms energy: -175.308999 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.913979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242057 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.015 local terms energy: -176.716254 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 2.328 (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: 287 Temperature: 1.150000 Total energy: -512.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563840 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.040 local terms energy: -165.730133 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -423.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251557 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.994 local terms energy: -151.403753 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 7.275 (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: 287 Temperature: 1.250000 Total energy: -495.120502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023603 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.279 local terms energy: -138.072053 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.903 (S_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: 287 Temperature: 1.300000 Total energy: -490.822003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.822003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587240 (E_RNA) where: Base-Base interactions energy: -324.140 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.031 local terms energy: -167.415736 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.677 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -451.779309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.779309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.597448 (E_RNA) where: Base-Base interactions energy: -303.832 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.921 local terms energy: -147.844646 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -573.901546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577454 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.360 local terms energy: -186.611590 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -55.688 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -557.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851029 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.805 local terms energy: -183.329473 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -557.090034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043942 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.601 local terms energy: -184.974606 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 1.954 (S_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: 288 Temperature: 1.050000 Total energy: -540.853169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.853169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617041 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.489 local terms energy: -174.690743 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -534.605090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688064 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.214 local terms energy: -162.933949 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -507.385225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.944308 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.349 local terms energy: -146.184491 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -497.286577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.496490 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.855 local terms energy: -156.241922 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -440.825246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.825246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.825473 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.783 local terms energy: -144.999138 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -483.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.141846 (E_RNA) where: Base-Base interactions energy: -347.400 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.099 local terms energy: -136.841032 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -433.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.145279 (E_RNA) where: Base-Base interactions energy: -291.889 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.040 local terms energy: -142.216107 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -573.748481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336091 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.008 local terms energy: -182.822213 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -568.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991312 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.080 local terms energy: -182.724463 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -545.427893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511547 (E_RNA) where: Base-Base interactions energy: -374.337 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.471 local terms energy: -171.703991 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.389 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -556.973673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.973673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630028 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.365 local terms energy: -170.764716 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -548.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161181 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.051 local terms energy: -182.467153 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -506.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438634 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.314 local terms energy: -163.162422 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -477.664415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827686 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -122.423 Base-Backbone interact. energy: -1.819 local terms energy: -156.806510 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -481.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969943 (E_RNA) where: Base-Base interactions energy: -327.962 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.140 local terms energy: -153.868189 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.101 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -438.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.509417 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.672 local terms energy: -153.738271 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 1.410 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -466.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.853407 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -138.721 Base-Backbone interact. energy: 1.108 local terms energy: -145.539341 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -565.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.564629 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.431 local terms energy: -185.696452 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -570.818268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428563 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -174.234 Base-Backbone interact. energy: 0.905 local terms energy: -183.942087 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -53.511 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -549.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282065 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.527 local terms energy: -170.234603 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -552.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104502 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.431 local terms energy: -181.226391 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 1.237 (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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -533.479211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.479211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211053 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.087 local terms energy: -161.983209 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -518.515140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.515140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.980692 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -144.337 Base-Backbone interact. energy: 0.455 local terms energy: -175.449387 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 1.466 (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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -504.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553976 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.200 local terms energy: -150.048721 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -493.628201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619306 (E_RNA) where: Base-Base interactions energy: -335.117 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.044 local terms energy: -159.458491 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -447.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195257 (E_RNA) where: Base-Base interactions energy: -310.265 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.395 local terms energy: -138.534520 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -414.049412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.049412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.316407 (E_RNA) where: Base-Base interactions energy: -278.650 where: short stacking energy: -110.763 Base-Backbone interact. energy: 0.051 local terms energy: -140.717106 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -577.578323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954855 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.204 local terms energy: -195.991807 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -558.471917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107699 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.567 local terms energy: -183.955564 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 1.636 (S_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: -546.623395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.623395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204495 (E_RNA) where: Base-Base interactions energy: -368.796 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.647 local terms energy: -177.761702 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -539.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357618 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.497 local terms energy: -168.285673 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -534.600931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890121 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.364 local terms energy: -168.960391 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 1.289 (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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -504.951767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.951767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.856081 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.664 local terms energy: -160.525531 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -498.677075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746370 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.390 local terms energy: -148.682502 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -476.620897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.620897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401984 (E_RNA) where: Base-Base interactions energy: -334.708 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.149 local terms energy: -142.544437 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -452.843317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764908 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.195 local terms energy: -150.900806 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -405.311660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.311660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.294058 (E_RNA) where: Base-Base interactions energy: -269.750 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.230 local terms energy: -142.314167 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -576.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981320 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -173.750 Base-Backbone interact. energy: -1.026 local terms energy: -187.301460 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -54.720 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -555.741171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219057 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.004 local terms energy: -181.889887 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -551.980143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912204 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.005 local terms energy: -190.851446 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -52.108 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -537.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687136 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.010 local terms energy: -174.922627 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -54.375 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -513.209883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.209883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.131329 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.007 local terms energy: -172.043938 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -503.399948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.092323 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.270 local terms energy: -158.180862 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -495.630419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.630419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305091 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.153 local terms energy: -154.661044 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -492.096124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.979956 (E_RNA) where: Base-Base interactions energy: -328.345 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.443 local terms energy: -164.192215 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. 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: -464.200034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559068 (E_RNA) where: Base-Base interactions energy: -329.172 where: short stacking energy: -133.104 Base-Backbone interact. energy: 0.260 local terms energy: -135.647271 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -46.043 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -429.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.457375 (E_RNA) where: Base-Base interactions energy: -287.081 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.053 local terms energy: -143.323192 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 1.415 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -583.630705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311323 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.661 local terms energy: -187.455153 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -572.805678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331932 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -171.769 Base-Backbone interact. energy: 0.011 local terms energy: -177.846585 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -550.284508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678849 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.438 local terms energy: -179.293766 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -538.332508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.823649 (E_RNA) where: Base-Base interactions energy: -370.007 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.108 local terms energy: -169.708213 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -522.514566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.679759 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.823 local terms energy: -165.671290 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -489.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425760 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -132.360 Base-Backbone interact. energy: 2.521 local terms energy: -154.540961 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -501.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702972 (E_RNA) where: Base-Base interactions energy: -332.865 where: short stacking energy: -140.001 Base-Backbone interact. energy: 0.326 local terms energy: -170.163737 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -488.942798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623022 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.494 local terms energy: -131.955361 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. 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: -436.863153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.863153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.594935 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -119.904 Base-Backbone interact. energy: 0.145 local terms energy: -146.825959 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -422.827518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.827518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.643314 (E_RNA) where: Base-Base interactions energy: -275.652 where: short stacking energy: -105.316 Base-Backbone interact. energy: -0.024 local terms energy: -147.967440 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -42.722 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -583.463449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347288 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -176.501 Base-Backbone interact. energy: 0.079 local terms energy: -184.301073 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -566.560253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619812 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.020 local terms energy: -178.423403 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -56.958 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -551.769601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678874 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -161.223 Base-Backbone interact. energy: -1.526 local terms energy: -175.355542 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -533.011446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.011446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730351 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.700 local terms energy: -168.682082 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -529.689123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.689123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.849651 (E_RNA) where: Base-Base interactions energy: -354.775 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.645 local terms energy: -175.429712 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 1.161 (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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -511.118784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.118784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241695 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -151.842 Base-Backbone interact. energy: -1.127 local terms energy: -161.568202 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -499.750251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.750251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205863 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.145 local terms energy: -151.323771 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -473.525610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.525610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255581 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.914 local terms energy: -129.797256 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -432.162978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.256391 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.661 local terms energy: -134.094817 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -38.750 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -422.979951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.979951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.200470 (E_RNA) where: Base-Base interactions energy: -280.574 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.180 local terms energy: -142.446957 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -35.969 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -569.678045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810441 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -165.854 Base-Backbone interact. energy: -1.169 local terms energy: -187.734614 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 2.132 (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: 295 Temperature: 0.950000 Total energy: -558.413369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317778 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.340 local terms energy: -172.638185 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -548.510742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.773331 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.336 local terms energy: -175.534967 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -536.290774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.290774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857453 (E_RNA) where: Base-Base interactions energy: -367.801 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.225 local terms energy: -168.831308 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -52.699 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -525.634892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164040 (E_RNA) where: Base-Base interactions energy: -369.858 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.383 local terms energy: -157.923574 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -524.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612459 (E_RNA) where: Base-Base interactions energy: -356.241 where: short stacking energy: -144.749 Base-Backbone interact. energy: -1.887 local terms energy: -166.484873 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -51.211 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -499.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.251351 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.473 local terms energy: -152.615072 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -487.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164305 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.109 local terms energy: -157.148979 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -450.331113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.331113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252770 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.131 local terms energy: -132.547210 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -429.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.694205 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.630 local terms energy: -134.158157 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -573.113614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568593 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.935 local terms energy: -186.689642 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -572.973508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077757 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -181.704 Base-Backbone interact. energy: -0.411 local terms energy: -190.713072 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -545.766416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.140921 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.090 local terms energy: -168.714455 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -540.653631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350430 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -155.989 Base-Backbone interact. energy: -1.190 local terms energy: -178.455449 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -525.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.018232 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.273 local terms energy: -161.959628 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -512.402425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.402425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.665457 (E_RNA) where: Base-Base interactions energy: -343.678 where: short stacking energy: -137.725 Base-Backbone interact. energy: 0.264 local terms energy: -171.251303 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -497.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301696 (E_RNA) where: Base-Base interactions energy: -341.518 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.158 local terms energy: -156.625106 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -507.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.320268 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -144.187 Base-Backbone interact. energy: 1.213 local terms energy: -162.317732 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -476.203304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279317 (E_RNA) where: Base-Base interactions energy: -329.942 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.154 local terms energy: -147.183298 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.497 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: 296 Temperature: 1.350000 Total energy: -416.218311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.218311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.276177 (E_RNA) where: Base-Base interactions energy: -281.505 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.116 local terms energy: -135.655141 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -571.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452367 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.262 local terms energy: -181.728657 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -569.728998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838453 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.166 local terms energy: -182.835466 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -553.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719347 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.002 local terms energy: -187.367929 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -532.442890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299452 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.230 local terms energy: -160.258100 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.292 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -536.667364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713683 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.191 local terms energy: -170.221144 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -507.668685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.391089 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.141 local terms energy: -152.095737 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -510.513883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.513883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326678 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -156.001 Base-Backbone interact. energy: -1.007 local terms energy: -157.807042 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -496.341926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.797024 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.153 local terms energy: -155.672096 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -452.224744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.389695 (E_RNA) where: Base-Base interactions energy: -299.010 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.119 local terms energy: -154.260165 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 1.165 (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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -405.967890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.967890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.365786 (E_RNA) where: Base-Base interactions energy: -271.328 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.339 local terms energy: -134.698923 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -588.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983488 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.803 local terms energy: -191.999145 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -584.855617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266077 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.353 local terms energy: -192.343320 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -553.523228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854367 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -161.863 Base-Backbone interact. energy: -1.182 local terms energy: -185.376709 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -530.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.956817 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.402 local terms energy: -171.551523 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -51.654 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -509.557517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694758 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -152.992 Base-Backbone interact. energy: 0.941 local terms energy: -163.483168 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -518.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.012077 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.080 local terms energy: -165.217304 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -487.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.064042 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -129.169 Base-Backbone interact. energy: 1.264 local terms energy: -155.800008 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 1.398 (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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -508.689108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318388 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -151.402 Base-Backbone interact. energy: 0.762 local terms energy: -140.880170 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -48.251 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -432.236461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.236461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359166 (E_RNA) where: Base-Base interactions energy: -298.279 where: short stacking energy: -119.511 Base-Backbone interact. energy: -1.004 local terms energy: -134.076301 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -436.449400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908319 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -120.682 Base-Backbone interact. energy: 1.287 local terms energy: -133.983512 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.139 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -578.919792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966050 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.031 local terms energy: -188.426255 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -571.831454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083125 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.008 local terms energy: -191.471064 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -57.793 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -553.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371512 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.048 local terms energy: -171.977588 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -48.786 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -535.709255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881388 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.231 local terms energy: -161.783823 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -509.060879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.750407 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.138 local terms energy: -158.243987 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -494.704514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967504 (E_RNA) where: Base-Base interactions energy: -321.186 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.591 local terms energy: -174.190655 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -508.605305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.605305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649939 (E_RNA) where: Base-Base interactions energy: -348.087 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.645 local terms energy: -160.917434 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -475.402684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.402684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950178 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.304 local terms energy: -141.909643 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.340 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -423.470027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.286044 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.426 local terms energy: -137.423410 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -450.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790063 (E_RNA) where: Base-Base interactions energy: -313.113 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.836 local terms energy: -138.840601 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -567.822661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161124 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.018 local terms energy: -182.424813 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -565.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942485 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.414 local terms energy: -180.712475 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -52.184 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -549.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.260987 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.612 local terms energy: -170.691221 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -534.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933692 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.154 local terms energy: -162.440952 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -506.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772425 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -152.828 Base-Backbone interact. energy: -1.617 local terms energy: -150.179784 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -504.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.644496 (E_RNA) where: Base-Base interactions energy: -349.173 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.019 local terms energy: -156.452315 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -511.361760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771721 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.128 local terms energy: -155.557626 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -485.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117032 (E_RNA) where: Base-Base interactions energy: -329.130 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.168 local terms energy: -157.819104 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 1.267 (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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -455.431298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.889524 (E_RNA) where: Base-Base interactions energy: -329.017 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.073 local terms energy: -126.799802 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -9.075 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -41.742 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: 300 Temperature: 1.350000 Total energy: -415.454885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.454885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.842723 (E_RNA) where: Base-Base interactions energy: -283.833 where: short stacking energy: -115.809 Base-Backbone interact. energy: -1.232 local terms energy: -132.778303 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -575.207800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084905 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.337 local terms energy: -190.220857 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -565.796511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198172 (E_RNA) where: Base-Base interactions energy: -375.824 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.103 local terms energy: -190.270821 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -548.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208869 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.336 local terms energy: -173.054569 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -529.195319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.988172 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.001 local terms energy: -172.410134 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -520.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046245 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.245 local terms energy: -174.387246 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -516.807040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860030 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.168 local terms energy: -156.636605 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -488.386607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410828 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.175 local terms energy: -144.135713 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -494.813346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.813346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.860583 (E_RNA) where: Base-Base interactions energy: -341.038 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.675 local terms energy: -155.147915 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -468.314701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145572 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -136.875 Base-Backbone interact. energy: 1.270 local terms energy: -143.162298 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -416.626503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.626503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.791859 (E_RNA) where: Base-Base interactions energy: -297.126 where: short stacking energy: -113.906 Base-Backbone interact. energy: -1.068 local terms energy: -118.598075 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -575.500646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715240 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.028 local terms energy: -193.222520 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -574.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369155 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.037 local terms energy: -186.847847 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -554.321535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.155671 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -159.810 Base-Backbone interact. energy: 0.187 local terms energy: -172.483266 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -529.599025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220738 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.108 local terms energy: -155.645731 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.201 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -516.331779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.331779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.235901 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.028 local terms energy: -156.273103 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. 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: -515.630410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.630410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402191 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.400 local terms energy: -166.104601 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.606 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -504.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905305 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -152.670 Base-Backbone interact. energy: -1.091 local terms energy: -162.819055 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -45.780 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -464.959281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.457891 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.003 local terms energy: -156.461651 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -480.693545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801847 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.253 local terms energy: -138.828518 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -420.248802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.248802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.039940 (E_RNA) where: Base-Base interactions energy: -281.908 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.155 local terms energy: -138.977215 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -31.669 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -585.548628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229123 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.070 local terms energy: -189.426155 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -56.471 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -567.604993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407994 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -165.603 Base-Backbone interact. energy: 0.322 local terms energy: -179.858376 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -543.262536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842278 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.771 local terms energy: -161.440315 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.399 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.939056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347808 (E_RNA) where: Base-Base interactions energy: -366.635 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.376 local terms energy: -170.336589 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -512.493172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.493172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429248 (E_RNA) where: Base-Base interactions energy: -351.556 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.813 local terms energy: -161.060450 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -519.965512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639871 (E_RNA) where: Base-Base interactions energy: -356.302 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.028 local terms energy: -164.309683 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -500.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342727 (E_RNA) where: Base-Base interactions energy: -346.538 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.251 local terms energy: -154.554187 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -489.519794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493269 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.081 local terms energy: -140.024234 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -462.983112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.518819 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -138.158 Base-Backbone interact. energy: 0.016 local terms energy: -141.206536 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -434.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.977313 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.751 local terms energy: -143.879436 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -37.048 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -578.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896896 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.210 local terms energy: -190.086517 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -571.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743958 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.093 local terms energy: -187.467778 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -55.080 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -563.917449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612256 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -170.621 Base-Backbone interact. energy: -1.047 local terms energy: -168.228350 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.874 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -524.586141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518034 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.017 local terms energy: -171.015517 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -54.990 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -525.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.507912 (E_RNA) where: Base-Base interactions energy: -357.176 where: short stacking energy: -151.558 Base-Backbone interact. energy: -1.534 local terms energy: -167.798313 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -506.658321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.658321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.037141 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.566 local terms energy: -165.146835 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -523.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567054 (E_RNA) where: Base-Base interactions energy: -344.206 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.002 local terms energy: -180.359371 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -450.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595208 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.156 local terms energy: -140.488724 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -487.812636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.812636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206137 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.072 local terms energy: -146.936884 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -427.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.637906 (E_RNA) where: Base-Base interactions energy: -297.622 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.947 local terms energy: -129.069364 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -575.251058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329346 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.310 local terms energy: -183.476771 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -570.078135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180534 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.472 local terms energy: -186.484609 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -560.501429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567293 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.307 local terms energy: -188.077601 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -529.832804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.504890 (E_RNA) where: Base-Base interactions energy: -360.403 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.231 local terms energy: -170.870529 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -518.674347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.674347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695487 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.033 local terms energy: -166.993094 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -531.688542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.318150 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -157.568 Base-Backbone interact. energy: 0.504 local terms energy: -182.306338 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -504.852384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415068 (E_RNA) where: Base-Base interactions energy: -345.969 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.079 local terms energy: -159.367279 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -53.538 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -456.885424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.236019 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.962 local terms energy: -155.711003 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -463.555555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.555555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.774755 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.072 local terms energy: -146.696108 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -439.821954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.554516 (E_RNA) where: Base-Base interactions energy: -295.080 where: short stacking energy: -117.184 Base-Backbone interact. energy: -1.027 local terms energy: -146.447789 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -579.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091248 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.310 local terms energy: -183.548080 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -563.925284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956816 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.513 local terms energy: -180.656008 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -561.707660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194546 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.507 local terms energy: -179.017462 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -529.249666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.249666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566387 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.658 local terms energy: -164.242670 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -539.034631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.536378 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.338 local terms energy: -169.616801 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -502.693946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217491 (E_RNA) where: Base-Base interactions energy: -333.668 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.966 local terms energy: -170.583132 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 2.524 (S_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: 306 Temperature: 1.200000 Total energy: -500.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562356 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -134.251 Base-Backbone interact. energy: 0.161 local terms energy: -153.405029 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -484.335181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594477 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.099 local terms energy: -151.574410 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -457.754448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.754448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.202805 (E_RNA) where: Base-Base interactions energy: -307.270 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.057 local terms energy: -150.875516 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.150 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: 306 Temperature: 1.350000 Total energy: -451.522464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.522464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.341073 (E_RNA) where: Base-Base interactions energy: -306.451 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.267 local terms energy: -146.157336 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -577.648011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878239 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.435 local terms energy: -188.952493 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -561.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984308 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.033 local terms energy: -164.028160 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -541.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379735 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -158.420 Base-Backbone interact. energy: 4.503 local terms energy: -177.946188 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -535.072134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450730 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -158.211 Base-Backbone interact. energy: -1.402 local terms energy: -173.516911 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -518.937878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.937878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029130 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.606 local terms energy: -157.698613 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 2.091 (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: 307 Temperature: 1.150000 Total energy: -496.489177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.816986 (E_RNA) where: Base-Base interactions energy: -333.112 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.784 local terms energy: -163.921396 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -501.682960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.682960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094062 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -149.784 Base-Backbone interact. energy: 1.127 local terms energy: -146.524210 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.171 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -478.602953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.602953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740246 (E_RNA) where: Base-Base interactions energy: -332.621 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.171 local terms energy: -147.948964 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -421.485587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.485587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.273757 (E_RNA) where: Base-Base interactions energy: -299.633 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.317 local terms energy: -122.323756 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -466.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.960617 (E_RNA) where: Base-Base interactions energy: -329.042 where: short stacking energy: -135.856 Base-Backbone interact. energy: 3.922 local terms energy: -141.841189 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -45.629 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: 308 Temperature: 0.900000 Total energy: -587.423135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332924 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.403 local terms energy: -193.342863 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -565.601673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513845 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.566 local terms energy: -191.468092 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -545.030227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258082 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -153.487 Base-Backbone interact. energy: -1.089 local terms energy: -178.138323 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -535.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497211 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.212 local terms energy: -171.065073 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.448 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -513.909730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.909730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796387 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.765 local terms energy: -157.532383 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -45.771 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -507.074758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.074758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.178366 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.036 local terms energy: -170.944540 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -483.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.849569 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.489 local terms energy: -163.159584 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -494.901903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839418 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.088 local terms energy: -157.820789 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -475.483839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.483839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072470 (E_RNA) where: Base-Base interactions energy: -333.010 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.222 local terms energy: -142.840687 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -46.629 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -409.111793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.111793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.769640 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.483 local terms energy: -128.355362 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -592.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717961 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.068 local terms energy: -199.901477 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -564.931147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091331 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.761 local terms energy: -181.225244 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -552.919818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125138 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -160.312 Base-Backbone interact. energy: 0.148 local terms energy: -177.102515 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -524.163430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.163430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262636 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.549 local terms energy: -176.446306 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -518.151820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.845124 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.299 local terms energy: -185.700788 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -490.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.394666 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.196 local terms energy: -155.694610 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -501.792532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081366 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -149.045 Base-Backbone interact. energy: -1.013 local terms energy: -147.294722 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 3.289 (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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -502.935130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295463 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.413 local terms energy: -159.521704 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -451.284284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.485241 (E_RNA) where: Base-Base interactions energy: -304.868 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.022 local terms energy: -147.595649 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.853 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -418.887515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.887515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.140887 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.195 local terms energy: -128.875112 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -563.479725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162746 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.020 local terms energy: -181.766046 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -563.809694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827168 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.912 local terms energy: -177.865618 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -47.855 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -549.900345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369841 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.176 local terms energy: -175.466602 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -549.383386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234033 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -158.797 Base-Backbone interact. energy: 0.920 local terms energy: -168.675703 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -51.876 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -513.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467470 (E_RNA) where: Base-Base interactions energy: -353.788 where: short stacking energy: -144.833 Base-Backbone interact. energy: 1.564 local terms energy: -162.243641 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -506.430204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.430204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.210532 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.542 local terms energy: -157.531686 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -491.645891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.645891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289004 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.265 local terms energy: -154.211422 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -491.358146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763389 (E_RNA) where: Base-Base interactions energy: -341.760 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.086 local terms energy: -152.917827 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 3.405 (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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -441.997736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.459078 (E_RNA) where: Base-Base interactions energy: -291.235 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.490 local terms energy: -153.734125 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -437.431922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.431922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.513900 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.701 local terms energy: -153.646082 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.880 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -575.757629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983795 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.007 local terms energy: -191.104449 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -558.521832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714319 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.478 local terms energy: -183.053753 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 2.192 (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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -553.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877009 (E_RNA) where: Base-Base interactions energy: -371.971 where: short stacking energy: -166.847 Base-Backbone interact. energy: 0.292 local terms energy: -183.197400 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -538.657332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.641999 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -159.981 Base-Backbone interact. energy: 0.666 local terms energy: -167.182061 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -526.193997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537068 (E_RNA) where: Base-Base interactions energy: -366.144 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.019 local terms energy: -161.374071 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -491.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764834 (E_RNA) where: Base-Base interactions energy: -333.500 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.077 local terms energy: -159.187898 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -491.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.664948 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -136.408 Base-Backbone interact. energy: 0.943 local terms energy: -150.545150 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -451.201977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.201977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.748241 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -122.405 Base-Backbone interact. energy: 0.770 local terms energy: -144.361253 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -486.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471193 (E_RNA) where: Base-Base interactions energy: -323.385 where: short stacking energy: -133.569 Base-Backbone interact. energy: 0.934 local terms energy: -165.019919 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.203 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: 311 Temperature: 1.350000 Total energy: -450.502092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617129 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.384 local terms energy: -149.626892 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -573.373059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782575 (E_RNA) where: Base-Base interactions energy: -386.664 where: short stacking energy: -164.393 Base-Backbone interact. energy: 0.105 local terms energy: -187.223923 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -557.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132660 (E_RNA) where: Base-Base interactions energy: -366.374 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.603 local terms energy: -191.155177 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -54.254 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -554.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342631 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -164.490 Base-Backbone interact. energy: 0.038 local terms energy: -180.011793 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -542.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977897 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.407 local terms energy: -171.091514 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -53.543 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -528.972759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.972759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.048978 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.603 local terms energy: -171.161610 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.914 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -484.707051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101387 (E_RNA) where: Base-Base interactions energy: -328.687 where: short stacking energy: -144.775 Base-Backbone interact. energy: 1.343 local terms energy: -158.757108 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -503.402089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426851 (E_RNA) where: Base-Base interactions energy: -353.808 where: short stacking energy: -147.211 Base-Backbone interact. energy: 0.573 local terms energy: -151.191583 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -463.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.291279 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.776 local terms energy: -142.783111 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -41.363 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -433.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393819 (E_RNA) where: Base-Base interactions energy: -294.534 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.046 local terms energy: -139.814263 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -39.639 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -466.669091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.456477 (E_RNA) where: Base-Base interactions energy: -307.652 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.598 local terms energy: -160.205704 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -570.744730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172671 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -175.938 Base-Backbone interact. energy: -0.372 local terms energy: -174.275129 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.448 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -568.059964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533667 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.306 local terms energy: -179.261879 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -55.474 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -548.116094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814033 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -174.716 Base-Backbone interact. energy: 0.345 local terms energy: -174.076287 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -537.517240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687049 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.202 local terms energy: -169.705580 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -525.316954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378924 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.968 local terms energy: -158.518789 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.260 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -504.558769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.859303 (E_RNA) where: Base-Base interactions energy: -339.890 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.352 local terms energy: -165.617955 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -476.097141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.097141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.530282 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.245 local terms energy: -143.009107 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -471.456870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.456870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831270 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.331 local terms energy: -160.303576 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -471.305148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.453844 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -134.157 Base-Backbone interact. energy: 5.834 local terms energy: -162.380835 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -441.247600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.247600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364016 (E_RNA) where: Base-Base interactions energy: -300.718 where: short stacking energy: -120.824 Base-Backbone interact. energy: 0.925 local terms energy: -146.570783 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 5.116 (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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -572.905215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855047 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -167.719 Base-Backbone interact. energy: 0.457 local terms energy: -180.186607 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -562.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700670 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.823 local terms energy: -182.169870 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -549.019243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738881 (E_RNA) where: Base-Base interactions energy: -365.663 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.149 local terms energy: -185.926886 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -540.286731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.286731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041040 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.106 local terms energy: -175.687790 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -518.743783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.743783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879169 (E_RNA) where: Base-Base interactions energy: -352.845 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.040 local terms energy: -166.994389 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -514.145661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751234 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.153 local terms energy: -174.938606 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 1.606 (S_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: 314 Temperature: 1.200000 Total energy: -482.724458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787799 (E_RNA) where: Base-Base interactions energy: -318.266 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.534 local terms energy: -164.988190 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.014 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -476.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905587 (E_RNA) where: Base-Base interactions energy: -334.985 where: short stacking energy: -138.001 Base-Backbone interact. energy: -0.186 local terms energy: -147.734854 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 6.674 (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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -459.780360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.780360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953727 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -135.555 Base-Backbone interact. energy: 0.182 local terms energy: -151.243153 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -463.067579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.548723 (E_RNA) where: Base-Base interactions energy: -321.812 where: short stacking energy: -129.896 Base-Backbone interact. energy: 0.629 local terms energy: -143.365672 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -556.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677434 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.091 local terms energy: -179.159580 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -552.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780525 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.106 local terms energy: -180.641824 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -563.496886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714169 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.142 local terms energy: -184.466533 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.157 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -528.746758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301280 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -159.738 Base-Backbone interact. energy: 0.727 local terms energy: -165.147547 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 1.555 (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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -542.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332355 (E_RNA) where: Base-Base interactions energy: -361.549 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.802 local terms energy: -181.981908 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -481.191580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.191580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.066760 (E_RNA) where: Base-Base interactions energy: -325.653 where: short stacking energy: -127.169 Base-Backbone interact. energy: -1.770 local terms energy: -154.643314 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -500.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860883 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.031 local terms energy: -161.567870 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -45.330 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -483.379352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723863 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.518 local terms energy: -153.975130 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -444.073253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.073253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.820099 (E_RNA) where: Base-Base interactions energy: -305.559 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.007 local terms energy: -140.254234 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.747 (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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -468.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.586406 (E_RNA) where: Base-Base interactions energy: -324.788 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.209 local terms energy: -145.589103 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -571.010285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996395 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -170.398 Base-Backbone interact. energy: 0.884 local terms energy: -178.502368 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498401 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -167.161 Base-Backbone interact. energy: 0.735 local terms energy: -183.071888 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -54.757 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -554.968424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563984 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.079 local terms energy: -170.686142 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -535.717746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143248 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.702 local terms energy: -177.260068 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -537.170305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214595 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.049 local terms energy: -171.933052 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -478.532098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.532098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873703 (E_RNA) where: Base-Base interactions energy: -326.876 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.255 local terms energy: -153.742825 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 2.342 (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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -491.520269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474614 (E_RNA) where: Base-Base interactions energy: -357.891 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.209 local terms energy: -135.374581 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -478.408571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376279 (E_RNA) where: Base-Base interactions energy: -337.735 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.039 local terms energy: -142.602194 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -496.085194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721412 (E_RNA) where: Base-Base interactions energy: -348.982 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.203 local terms energy: -147.536070 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -47.107 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: 316 Temperature: 1.350000 Total energy: -407.217895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.217895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.271640 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -112.689 Base-Backbone interact. energy: 0.180 local terms energy: -133.576925 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 5.054 (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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -573.451991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572184 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.465 local terms energy: -184.452728 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -562.963143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730303 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.690 local terms energy: -179.895261 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -565.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340704 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -168.216 Base-Backbone interact. energy: 1.277 local terms energy: -184.515521 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -535.210847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.210847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912379 (E_RNA) where: Base-Base interactions energy: -374.384 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.057 local terms energy: -162.471202 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -524.616816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953274 (E_RNA) where: Base-Base interactions energy: -357.867 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.183 local terms energy: -167.903643 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -503.956114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.610780 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.279 local terms energy: -153.651236 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -483.468508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.468508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.588334 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.045 local terms energy: -159.485605 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -483.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.044432 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -133.741 Base-Backbone interact. energy: 0.158 local terms energy: -153.641684 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -458.894662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.894662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.256271 (E_RNA) where: Base-Base interactions energy: -309.986 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.106 local terms energy: -150.164022 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -433.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.921754 (E_RNA) where: Base-Base interactions energy: -295.180 where: short stacking energy: -109.105 Base-Backbone interact. energy: 1.530 local terms energy: -140.271070 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -32.574 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: 318 Temperature: 0.900000 Total energy: -580.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177065 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.449 local terms energy: -187.547544 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -555.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904953 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -158.373 Base-Backbone interact. energy: -1.252 local terms energy: -180.555248 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -548.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576465 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.088 local terms energy: -166.045616 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -54.150 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -543.593846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885264 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.004 local terms energy: -166.957196 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -527.158792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.158792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143758 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.114 local terms energy: -168.520826 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -530.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729773 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.129 local terms energy: -176.546013 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -483.119560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979789 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.088 local terms energy: -151.405778 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -495.175834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781460 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.009 local terms energy: -169.154721 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -419.731142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.581687 (E_RNA) where: Base-Base interactions energy: -290.319 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.273 local terms energy: -132.989345 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -450.855059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229378 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.013 local terms energy: -132.263834 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -574.860878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161761 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.108 local terms energy: -179.764541 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -561.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185788 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.004 local terms energy: -184.801458 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 1.427 (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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -551.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915178 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.084 local terms energy: -171.053971 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -547.988010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901761 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.067 local terms energy: -172.736928 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -513.184070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144927 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.152 local terms energy: -162.572553 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -514.362032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.027572 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -160.298 Base-Backbone interact. energy: -1.069 local terms energy: -162.680993 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -484.398232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823210 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.828 local terms energy: -154.560113 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -496.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516428 (E_RNA) where: Base-Base interactions energy: -352.772 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.017 local terms energy: -143.726810 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -47.100 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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -399.369563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558855 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.748 local terms energy: -135.160391 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -453.900906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.900906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.376240 (E_RNA) where: Base-Base interactions energy: -315.842 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.338 local terms energy: -138.196062 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.221 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -563.880768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554921 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.004 local terms energy: -190.552687 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -553.873592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.873592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388337 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.029 local terms energy: -186.531969 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -54.022 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -549.371188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097047 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.055 local terms energy: -183.241860 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.785 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -526.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289217 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.747 local terms energy: -166.015726 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -511.211291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.211291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.740431 (E_RNA) where: Base-Base interactions energy: -345.995 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.203 local terms energy: -165.542397 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.024 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -525.973429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784248 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -151.237 Base-Backbone interact. energy: 1.833 local terms energy: -166.411182 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -490.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025271 (E_RNA) where: Base-Base interactions energy: -337.631 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.114 local terms energy: -153.280881 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -459.794870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.794870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.435189 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.025 local terms energy: -148.523465 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -459.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132514 (E_RNA) where: Base-Base interactions energy: -308.971 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.791 local terms energy: -151.370421 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -426.700711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.821711 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -112.175 Base-Backbone interact. energy: -1.477 local terms energy: -146.726302 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -38.112 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -579.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317305 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.002 local terms energy: -189.794600 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -557.160509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.160509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585225 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.764 local terms energy: -170.500374 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -541.624104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035786 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.065 local terms energy: -170.131353 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.417 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -535.052031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.052031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043352 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.298 local terms energy: -171.065065 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -531.350747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.350747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595575 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.266 local terms energy: -164.527547 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -520.996808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831824 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -157.153 Base-Backbone interact. energy: -1.499 local terms energy: -154.734458 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -51.355 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -508.437688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.437688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442520 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -149.575 Base-Backbone interact. energy: 0.041 local terms energy: -162.762779 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -486.236693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706621 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.143 local terms energy: -158.864995 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -453.742739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.716399 (E_RNA) where: Base-Base interactions energy: -321.476 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.481 local terms energy: -132.760110 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -435.255607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845095 (E_RNA) where: Base-Base interactions energy: -303.878 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.563 local terms energy: -131.403172 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -31.327 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -568.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576828 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.007 local terms energy: -186.143232 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -555.655406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.655406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374810 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.951 local terms energy: -166.290886 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -536.445447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303143 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.030 local terms energy: -163.278665 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -548.226185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221447 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.681 local terms energy: -170.524053 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -530.300551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382405 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.246 local terms energy: -161.351528 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.231 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -502.496373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.834436 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.150 local terms energy: -152.761475 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -504.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.131320 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.035 local terms energy: -164.797623 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -491.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.949377 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.369 local terms energy: -160.399168 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -411.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.617253 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -104.689 Base-Backbone interact. energy: -1.301 local terms energy: -119.295780 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -404.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.793682 (E_RNA) where: Base-Base interactions energy: -267.974 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.423 local terms energy: -136.395826 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -569.968524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971700 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.013 local terms energy: -181.447157 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -552.429341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583992 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.417 local terms energy: -179.091041 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -536.863311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237567 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.691 local terms energy: -182.395277 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -544.013858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708938 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.037 local terms energy: -180.450006 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -52.137 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -534.149027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.340866 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.423 local terms energy: -173.114452 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -52.883 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -528.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059106 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -161.874 Base-Backbone interact. energy: 0.044 local terms energy: -166.049617 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -511.622109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132331 (E_RNA) where: Base-Base interactions energy: -343.150 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.009 local terms energy: -168.973847 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -52.079 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -461.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.445024 (E_RNA) where: Base-Base interactions energy: -311.333 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.585 local terms energy: -150.527029 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 1.303 (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: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -435.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638573 (E_RNA) where: Base-Base interactions energy: -286.504 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.262 local terms energy: -150.872159 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -46.990 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -403.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.719599 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.275 local terms energy: -122.731404 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -566.779458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656987 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -169.263 Base-Backbone interact. energy: 0.005 local terms energy: -177.529241 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -555.240677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148481 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.969 local terms energy: -177.983587 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -56.720 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -551.555980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.252545 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.060 local terms energy: -181.986857 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -539.352326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720221 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.145 local terms energy: -169.926624 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 2.368 (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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -523.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.272327 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.132 local terms energy: -177.370586 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -520.722959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.722959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870483 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.006 local terms energy: -164.228223 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -499.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335425 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.107 local terms energy: -157.805117 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -466.703948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203154 (E_RNA) where: Base-Base interactions energy: -312.604 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.131 local terms energy: -154.468009 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -463.144129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.144129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.046430 (E_RNA) where: Base-Base interactions energy: -311.870 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.120 local terms energy: -152.055824 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -44.178 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -434.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849816 (E_RNA) where: Base-Base interactions energy: -295.466 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.108 local terms energy: -139.276476 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -570.674432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913173 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.831 local terms energy: -178.101718 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 2.239 (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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -560.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841834 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -169.951 Base-Backbone interact. energy: -1.001 local terms energy: -180.384346 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -551.303425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813226 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -162.449 Base-Backbone interact. energy: 0.177 local terms energy: -176.139370 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -538.454972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463423 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.010 local terms energy: -189.048582 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -54.252 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -511.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128014 (E_RNA) where: Base-Base interactions energy: -346.874 where: short stacking energy: -146.166 Base-Backbone interact. energy: 1.574 local terms energy: -166.827485 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -517.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361350 (E_RNA) where: Base-Base interactions energy: -354.271 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.726 local terms energy: -163.364558 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.931 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -457.867906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.187924 (E_RNA) where: Base-Base interactions energy: -293.466 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.454 local terms energy: -165.268061 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -487.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162513 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.340 local terms energy: -153.867286 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -456.245407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.245407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720567 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.404 local terms energy: -139.501479 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -430.426526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.426526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.780781 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -131.625 Base-Backbone interact. energy: 0.662 local terms energy: -143.136799 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 2.354 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -576.185424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903352 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.304 local terms energy: -182.515695 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 1.718 (S_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: 326 Temperature: 0.950000 Total energy: -576.290075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412130 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.005 local terms energy: -187.014346 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -58.712 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -549.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143759 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.315 local terms energy: -179.127998 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -521.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887440 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.912 local terms energy: -163.492705 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -532.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873893 (E_RNA) where: Base-Base interactions energy: -361.371 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.215 local terms energy: -171.287280 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.020 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -509.643007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824096 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.725 local terms energy: -164.157551 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -511.931794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.931794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487946 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.001 local terms energy: -159.806184 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -439.225397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.225397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989611 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -124.138 Base-Backbone interact. energy: -1.535 local terms energy: -143.094453 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -460.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123037 (E_RNA) where: Base-Base interactions energy: -326.157 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.189 local terms energy: -135.776781 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 1.624 (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: 326 Temperature: 1.350000 Total energy: -413.444239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.645255 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.006 local terms energy: -128.310639 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -576.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180989 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.039 local terms energy: -192.444506 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -561.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718343 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -160.084 Base-Backbone interact. energy: -1.076 local terms energy: -186.940624 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 1.569 (S_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: 327 Temperature: 1.000000 Total energy: -560.082878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633969 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.794 local terms energy: -176.290481 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -553.811748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770749 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.969 local terms energy: -171.711152 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -521.969345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037414 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.255 local terms energy: -163.084270 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -516.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601815 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.888 local terms energy: -165.242074 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -498.053799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179969 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.369 local terms energy: -153.119686 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -450.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348866 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -115.882 Base-Backbone interact. energy: -0.836 local terms energy: -147.462109 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -447.751791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.751791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.503543 (E_RNA) where: Base-Base interactions energy: -304.960 where: short stacking energy: -120.216 Base-Backbone interact. energy: 0.829 local terms energy: -144.373025 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -37.310 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -415.769627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.769627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.782416 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.259 local terms energy: -127.102925 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -574.594798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438997 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.548 local terms energy: -194.465404 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -554.714022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128637 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.811 local terms energy: -176.050065 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -561.203751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.133064 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.875 local terms energy: -181.776587 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -54.997 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -547.240029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.516077 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -157.909 Base-Backbone interact. energy: -1.487 local terms energy: -168.282439 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -526.466517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.896133 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.732 local terms energy: -162.035916 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.221 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -513.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.185404 (E_RNA) where: Base-Base interactions energy: -350.800 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.356 local terms energy: -162.029638 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -490.573922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.205157 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.167 local terms energy: -141.650173 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 2.631 (S_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: 328 Temperature: 1.250000 Total energy: -491.478713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.478713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.968834 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.082 local terms energy: -147.239539 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -449.375770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.917486 (E_RNA) where: Base-Base interactions energy: -304.800 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.787 local terms energy: -145.330678 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.542 (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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -451.384788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133466 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.769 local terms energy: -135.706985 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -576.708721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.708721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731628 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.334 local terms energy: -187.918180 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -558.030578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474731 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.887 local terms energy: -179.134242 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -545.472084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675236 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.440 local terms energy: -168.107245 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -530.662104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280691 (E_RNA) where: Base-Base interactions energy: -361.499 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.072 local terms energy: -169.709696 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -541.538472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084595 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.704 local terms energy: -171.223812 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.840 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -518.558700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033141 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -152.640 Base-Backbone interact. energy: 0.073 local terms energy: -159.342869 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -502.871988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.871988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.095361 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.005 local terms energy: -153.022305 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.890 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -515.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.228871 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.941 local terms energy: -154.685578 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -447.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570953 (E_RNA) where: Base-Base interactions energy: -295.676 where: short stacking energy: -121.168 Base-Backbone interact. energy: 0.938 local terms energy: -152.833431 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.854 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -440.293423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.901138 (E_RNA) where: Base-Base interactions energy: -300.887 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.572 local terms energy: -140.441435 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -571.144325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.819399 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.108 local terms energy: -173.645300 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -552.793037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376965 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.335 local terms energy: -175.384153 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 1.584 (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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -548.020330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417389 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.043 local terms energy: -164.164403 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -530.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306913 (E_RNA) where: Base-Base interactions energy: -365.010 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.993 local terms energy: -165.303907 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -539.570234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809582 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.644 local terms energy: -167.345177 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -505.695509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.695509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.117690 (E_RNA) where: Base-Base interactions energy: -343.329 where: short stacking energy: -138.543 Base-Backbone interact. energy: 1.918 local terms energy: -164.706602 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -515.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.800433 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.657 local terms energy: -156.442382 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -50.237 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: 330 Temperature: 1.250000 Total energy: -481.822737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.822737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.443998 (E_RNA) where: Base-Base interactions energy: -328.324 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.225 local terms energy: -154.895841 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -436.580087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.362199 (E_RNA) where: Base-Base interactions energy: -301.011 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.506 local terms energy: -135.845164 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -377.409365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.409365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.239678 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.220 local terms energy: -129.851320 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -567.010713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867892 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.579 local terms energy: -189.092564 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -53.951 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -552.412363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771788 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.082 local terms energy: -163.600889 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 2.359 (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: 331 Temperature: 1.000000 Total energy: -546.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801292 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.113 local terms energy: -171.429651 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.407685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687506 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.016 local terms energy: -181.795338 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -530.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604467 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.773 local terms energy: -157.881982 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 1.936 (S_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: 331 Temperature: 1.150000 Total energy: -498.203141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216017 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.797 local terms energy: -153.599055 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -504.091835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415179 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -143.843 Base-Backbone interact. energy: -1.320 local terms energy: -163.930538 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -471.066860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.066860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178670 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.774 local terms energy: -151.875159 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -43.338 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -430.678665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.942719 (E_RNA) where: Base-Base interactions energy: -308.627 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.393 local terms energy: -121.922944 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -41.752 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -396.184214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887025 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.257 local terms energy: -128.285774 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -572.562864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430370 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -165.695 Base-Backbone interact. energy: 1.255 local terms energy: -185.769864 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.739 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -550.245657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184042 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.512 local terms energy: -168.975602 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -536.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543932 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.768 local terms energy: -166.079956 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -556.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.715502 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.052 local terms energy: -183.595278 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.268 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -524.253675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825072 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -155.801 Base-Backbone interact. energy: 1.105 local terms energy: -165.959526 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362008 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.004 local terms energy: -159.600985 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -485.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487372 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.023 local terms energy: -158.446648 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -499.852788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387167 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -143.460 Base-Backbone interact. energy: 1.079 local terms energy: -160.421702 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -421.949105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.949105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970185 (E_RNA) where: Base-Base interactions energy: -277.356 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.440 local terms energy: -146.174222 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -427.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.309482 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -109.726 Base-Backbone interact. energy: 0.210 local terms energy: -130.590225 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -561.382418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106013 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.167 local terms energy: -178.643444 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -544.025247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862690 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.295 local terms energy: -179.227468 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -545.772739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189218 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.220 local terms energy: -173.851373 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -528.279515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799816 (E_RNA) where: Base-Base interactions energy: -356.358 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.408 local terms energy: -172.033265 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -545.134417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088798 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.216 local terms energy: -166.088110 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.586 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -516.684892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.684892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523480 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.259882 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -45.172 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -496.905357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898811 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.037 local terms energy: -156.534724 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -487.240564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.240564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521685 (E_RNA) where: Base-Base interactions energy: -334.041 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.442 local terms energy: -154.038518 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -448.521187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.521187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358550 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.595 local terms energy: -145.537218 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -431.864506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.864506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.308059 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.235 local terms energy: -133.179378 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -568.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646242 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.295 local terms energy: -186.964180 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -550.869147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033461 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.132500 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -56.013 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -531.388186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.388186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.908647 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -147.483 Base-Backbone interact. energy: -1.652 local terms energy: -181.451296 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.641 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -550.441089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711096 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.821 local terms energy: -163.533179 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.270 (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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -514.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604883 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.637 local terms energy: -170.552982 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -501.812290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154718 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.456 local terms energy: -163.941152 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -496.068233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456833 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.228 local terms energy: -130.874305 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -43.591 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: 334 Temperature: 1.250000 Total energy: -472.756083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.756083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982914 (E_RNA) where: Base-Base interactions energy: -325.324 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.216 local terms energy: -147.443339 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -439.894755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.894755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.465891 (E_RNA) where: Base-Base interactions energy: -301.874 where: short stacking energy: -120.594 Base-Backbone interact. energy: 0.227 local terms energy: -140.818764 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -410.269860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169469 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.308 local terms energy: -118.174043 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -569.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880460 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.087 local terms energy: -184.583289 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -53.859 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: 335 Temperature: 0.950000 Total energy: -562.936914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393645 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.408 local terms energy: -177.761325 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -544.962323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976944 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.040 local terms energy: -168.915664 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -499.490706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180269 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.115 local terms energy: -173.839293 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -536.592447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621116 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.430 local terms energy: -169.734628 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -518.118433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819130 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -147.498 Base-Backbone interact. energy: 0.720 local terms energy: -156.483519 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -430.874342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903706 (E_RNA) where: Base-Base interactions energy: -302.283 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.280 local terms energy: -130.341321 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -451.669643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.669643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.963986 (E_RNA) where: Base-Base interactions energy: -320.396 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.549 local terms energy: -133.018562 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 2.294 (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: 335 Temperature: 1.300000 Total energy: -426.428285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.428285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.837433 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -126.081 Base-Backbone interact. energy: -0.808 local terms energy: -121.252734 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -43.288 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -426.487726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.487726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.904360 (E_RNA) where: Base-Base interactions energy: -291.646 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.421 local terms energy: -135.837829 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 1.417 (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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -579.438035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067786 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.724 local terms energy: -190.562685 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -568.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235753 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.007 local terms energy: -182.218790 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -542.980526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496332 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -158.084 Base-Backbone interact. energy: 0.674 local terms energy: -171.020378 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -52.844 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -559.956699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304023 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.242 local terms energy: -183.059416 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -54.595 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -506.259440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.306182 (E_RNA) where: Base-Base interactions energy: -344.663 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.844 local terms energy: -161.799672 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -516.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506436 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -149.359 Base-Backbone interact. energy: 0.154 local terms energy: -161.467989 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -472.486040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.486040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.610585 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.243 local terms energy: -148.975992 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -457.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.565994 (E_RNA) where: Base-Base interactions energy: -311.109 where: short stacking energy: -127.139 Base-Backbone interact. energy: 0.224 local terms energy: -147.681173 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -447.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.474348 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.069 local terms energy: -145.710475 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -426.842381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.842381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620094 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.171 local terms energy: -135.470963 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -37.514 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -570.697479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268955 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.092 local terms energy: -185.908949 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -550.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245766 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.174 local terms energy: -173.574150 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -543.082549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074517 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.249 local terms energy: -174.294113 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -537.461998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382614 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.045 local terms energy: -177.508580 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -506.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473128 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.074 local terms energy: -158.917534 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -485.925172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.925172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943653 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.068 local terms energy: -155.401604 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -45.052 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: 337 Temperature: 1.200000 Total energy: -503.826861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.826861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.258322 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.396 local terms energy: -159.654178 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -453.127588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.127588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074433 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.162 local terms energy: -151.545015 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -461.382125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.982775 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.950 local terms energy: -150.695743 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -445.499718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.489433 (E_RNA) where: Base-Base interactions energy: -302.081 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.127 local terms energy: -144.281015 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -564.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691945 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.593 local terms energy: -175.371226 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.354 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -558.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216463 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.003 local terms energy: -178.042890 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -547.248471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379700 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -157.433 Base-Backbone interact. energy: 0.882 local terms energy: -173.288322 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -53.329 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: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -547.807053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469459 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.533 local terms energy: -179.042884 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -530.970112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.236359 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.087 local terms energy: -169.798643 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 2.266 (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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -463.515060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.515060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843404 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.012 local terms energy: -148.561995 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -510.904778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.904778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672987 (E_RNA) where: Base-Base interactions energy: -345.207 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.017 local terms energy: -166.448897 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -462.471415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.471415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.064923 (E_RNA) where: Base-Base interactions energy: -316.872 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.629 local terms energy: -145.563538 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -462.252848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.252848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.442467 (E_RNA) where: Base-Base interactions energy: -310.730 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.135 local terms energy: -156.577277 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -414.934528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.934528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.355900 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -122.928 Base-Backbone interact. energy: 0.502 local terms energy: -133.577595 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -567.969907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505135 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.008 local terms energy: -176.198346 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -560.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412095 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.012 local terms energy: -184.481756 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -560.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679879 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -162.019 Base-Backbone interact. energy: -1.510 local terms energy: -177.743151 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 1.354 (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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -540.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529717 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.262 local terms energy: -173.242179 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -55.109 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -534.987328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214113 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.435 local terms energy: -178.749707 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -531.963550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.847597 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.002 local terms energy: -180.032073 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -434.248999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.248999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.274175 (E_RNA) where: Base-Base interactions energy: -285.287 where: short stacking energy: -114.284 Base-Backbone interact. energy: 0.774 local terms energy: -150.760714 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -445.262031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.599369 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -120.830 Base-Backbone interact. energy: -1.244 local terms energy: -137.603481 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -433.733377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.618541 (E_RNA) where: Base-Base interactions energy: -285.085 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.385 local terms energy: -150.148515 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -407.221466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.221466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.289699 (E_RNA) where: Base-Base interactions energy: -295.812 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.435 local terms energy: -112.043134 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -572.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675811 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -171.559 Base-Backbone interact. energy: 0.527 local terms energy: -186.092167 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -57.547 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -562.455571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932337 (E_RNA) where: Base-Base interactions energy: -382.689 where: short stacking energy: -174.399 Base-Backbone interact. energy: 1.656 local terms energy: -181.899301 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -549.698075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522373 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.629 local terms energy: -174.969164 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -528.746715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593397 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.265 local terms energy: -168.631636 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -514.739038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.739038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135628 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -150.250 Base-Backbone interact. energy: 1.138 local terms energy: -169.792836 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671629 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.043 local terms energy: -180.110410 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -57.482 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -459.744766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.744766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.525476 (E_RNA) where: Base-Base interactions energy: -322.925 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.020 local terms energy: -137.580703 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.413 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -446.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526397 (E_RNA) where: Base-Base interactions energy: -295.581 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.199 local terms energy: -153.746137 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -413.787352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.787352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.849714 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.118 local terms energy: -134.613232 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -35.595 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -426.671664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.671664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.426184 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -124.237 Base-Backbone interact. energy: -0.459 local terms energy: -123.244152 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.108947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382665 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -176.583 Base-Backbone interact. energy: -0.616 local terms energy: -180.476544 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -57.153 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -560.075295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722155 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.030 local terms energy: -176.781994 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -545.932517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115191 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -159.961 Base-Backbone interact. energy: 0.302 local terms energy: -177.885168 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 3.183 (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: 341 Temperature: 1.050000 Total energy: -552.041585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.041585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434286 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -158.888 Base-Backbone interact. energy: -1.007 local terms energy: -174.382635 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -510.658320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322697 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.421 local terms energy: -166.701002 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -517.948885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712560 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.685 local terms energy: -167.088420 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -470.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568563 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.613 local terms energy: -145.366224 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -427.192870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.991736 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -116.782 Base-Backbone interact. energy: 0.241 local terms energy: -145.263209 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -34.521 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -420.116763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.970017 (E_RNA) where: Base-Base interactions energy: -289.518 where: short stacking energy: -116.925 Base-Backbone interact. energy: 1.397 local terms energy: -137.848773 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -444.186499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496288 (E_RNA) where: Base-Base interactions energy: -297.817 where: short stacking energy: -115.856 Base-Backbone interact. energy: -0.152 local terms energy: -149.527145 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 3.310 (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: 342 Temperature: 0.900000 Total energy: -576.812566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969937 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.237 local terms energy: -187.946444 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -54.388 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -555.668715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760623 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.674 local terms energy: -177.582530 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 2.092 (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: 342 Temperature: 1.000000 Total energy: -565.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314079 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -164.274 Base-Backbone interact. energy: -1.131 local terms energy: -186.133695 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -55.107 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -540.449081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299633 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.946 local terms energy: -191.805918 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -518.540466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296803 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -145.537 Base-Backbone interact. energy: 0.060 local terms energy: -165.994812 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -523.069758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.888695 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -151.250 Base-Backbone interact. energy: 2.682 local terms energy: -168.397899 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -459.984841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.554272 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.445 local terms energy: -140.447085 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -33.851 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -481.597934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.597934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235674 (E_RNA) where: Base-Base interactions energy: -331.405 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.276 local terms energy: -150.554678 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -429.380854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.380854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.856222 (E_RNA) where: Base-Base interactions energy: -301.268 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.340 local terms energy: -128.248188 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -401.359887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.359887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.980359 (E_RNA) where: Base-Base interactions energy: -274.353 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.114 local terms energy: -134.513605 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -558.199626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003724 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.013 local terms energy: -178.445992 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -55.322 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -550.742059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196161 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.074 local terms energy: -177.638562 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.367 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -543.340954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907212 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.115 local terms energy: -179.555945 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -546.082180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255090 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.108 local terms energy: -175.695944 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -526.960474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433787 (E_RNA) where: Base-Base interactions energy: -360.022 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.013 local terms energy: -168.398840 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -522.889160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948881 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.882 local terms energy: -157.998128 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -44.761 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -452.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471180 (E_RNA) where: Base-Base interactions energy: -305.395 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.357 local terms energy: -147.719393 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -39.255 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -465.886547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196946 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.907 local terms energy: -160.483993 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -436.124845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.124845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.832843 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.918 local terms energy: -127.180051 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -36.642 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -333.205913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.205913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.615965 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.438 local terms energy: -87.811533 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 5.410 (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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -568.425152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530252 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.153 local terms energy: -188.430698 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -559.447483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144599 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -167.062 Base-Backbone interact. energy: 0.178 local terms energy: -180.609950 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -52.233 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -554.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898419 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -165.435 Base-Backbone interact. energy: -1.329 local terms energy: -177.243141 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -529.739247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.739247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111032 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -146.962 Base-Backbone interact. energy: 0.295 local terms energy: -169.191365 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -525.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911267 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.106 local terms energy: -157.621224 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -524.562214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166685 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.439713 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -474.807192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.443589 (E_RNA) where: Base-Base interactions energy: -327.651 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.570 local terms energy: -148.222366 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -451.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638210 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.286 local terms energy: -145.137643 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -41.353 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -472.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.137030 (E_RNA) where: Base-Base interactions energy: -330.890 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.621 local terms energy: -144.626360 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -335.230766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932211 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -98.399 Base-Backbone interact. energy: 2.057 local terms energy: -101.814747 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 7.701 (S_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: 345 Temperature: 0.900000 Total energy: -576.480573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300295 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -156.229 Base-Backbone interact. energy: 0.035 local terms energy: -184.133069 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -566.196997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094114 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.263 local terms energy: -185.724278 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -550.293940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215997 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.638 local terms energy: -181.571893 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -531.296204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248692 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.380 local terms energy: -167.638488 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 1.952 (S_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: 345 Temperature: 1.100000 Total energy: -532.038126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134337 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -151.448 Base-Backbone interact. energy: -2.166 local terms energy: -174.928631 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -533.076612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854310 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.033 local terms energy: -168.403969 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -44.952 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -493.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242341 (E_RNA) where: Base-Base interactions energy: -344.474 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.048 local terms energy: -150.720283 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -478.840740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.840740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708121 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.272 local terms energy: -154.736409 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -473.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606706 (E_RNA) where: Base-Base interactions energy: -329.932 where: short stacking energy: -132.874 Base-Backbone interact. energy: -1.013 local terms energy: -142.661130 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.709 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -371.653245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.653245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.263488 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -104.996 Base-Backbone interact. energy: 1.417 local terms energy: -127.667473 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.548961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882008 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -176.757 Base-Backbone interact. energy: 0.407 local terms energy: -175.907331 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -556.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487828 (E_RNA) where: Base-Base interactions energy: -381.474 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.020 local terms energy: -175.993285 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -542.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.064762 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -157.212 Base-Backbone interact. energy: -1.139 local terms energy: -172.895166 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 2.339 (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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -543.908146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561013 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.231 local terms energy: -169.069781 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.686 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -520.489561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.489561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799328 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.531 local terms energy: -156.099230 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -518.696727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053906 (E_RNA) where: Base-Base interactions energy: -353.824 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.199 local terms energy: -166.031772 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -490.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.814339 (E_RNA) where: Base-Base interactions energy: -343.800 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.877 local terms energy: -150.891736 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -477.784714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.510203 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.075 local terms energy: -148.457070 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -467.424912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.220504 (E_RNA) where: Base-Base interactions energy: -321.168 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.585 local terms energy: -146.467912 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -411.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.896836 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.555 local terms energy: -149.335817 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. 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: -563.110351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472470 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.024 local terms energy: -176.828391 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -568.303592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368265 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -164.394 Base-Backbone interact. energy: -1.042 local terms energy: -184.283542 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 2.065 (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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -550.072098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517126 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -153.004 Base-Backbone interact. energy: 0.074 local terms energy: -176.915527 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -530.020746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.020746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768858 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.290 local terms energy: -165.762030 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -55.665 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -531.259580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935394 (E_RNA) where: Base-Base interactions energy: -360.514 where: short stacking energy: -151.823 Base-Backbone interact. energy: -1.180 local terms energy: -171.241132 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -511.281160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292318 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.638 local terms energy: -156.812985 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -512.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283531 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.078 local terms energy: -169.787725 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -495.689530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.689530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.541472 (E_RNA) where: Base-Base interactions energy: -335.611 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.396 local terms energy: -161.534818 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -469.656312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.087173 (E_RNA) where: Base-Base interactions energy: -319.832 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.674 local terms energy: -149.581929 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -44.672 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -387.735946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.735946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465659 (E_RNA) where: Base-Base interactions energy: -264.231 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.152 local terms energy: -128.083058 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -570.214231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904120 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -166.165 Base-Backbone interact. energy: -1.503 local terms energy: -192.521653 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -556.551395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128828 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.022 local terms energy: -173.636685 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -554.912532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963756 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -165.813 Base-Backbone interact. energy: -1.022 local terms energy: -175.792376 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -52.633 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -540.585342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130928 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -156.372 Base-Backbone interact. energy: 0.828 local terms energy: -163.860992 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -510.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786393 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.011 local terms energy: -165.009842 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -527.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438976 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.683 local terms energy: -153.912144 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -518.623519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984404 (E_RNA) where: Base-Base interactions energy: -353.688 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.581 local terms energy: -164.715510 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.591 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -485.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855687 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.061 local terms energy: -142.833731 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.915960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.102954 (E_RNA) where: Base-Base interactions energy: -329.629 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.925 local terms energy: -156.549441 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -355.970327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.255387 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.580 local terms energy: -115.382106 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -569.610184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322872 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.160 local terms energy: -188.109252 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 1.713 (S_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: 349 Temperature: 0.950000 Total energy: -561.593452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650041 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.011 local terms energy: -181.397152 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.546 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -546.056122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.056122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911464 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -153.692 Base-Backbone interact. energy: -1.325 local terms energy: -173.687801 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -546.582899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383356 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -164.598 Base-Backbone interact. energy: 0.221 local terms energy: -165.375721 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -506.911317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986616 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.135 local terms energy: -168.544022 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -508.459752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717111 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.050 local terms energy: -159.713247 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -506.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903416 (E_RNA) where: Base-Base interactions energy: -339.765 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.020 local terms energy: -168.118818 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -52.691 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -480.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822889 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.204 local terms energy: -146.133016 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -487.947666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.947666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772646 (E_RNA) where: Base-Base interactions energy: -317.762 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.669 local terms energy: -170.341115 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -352.213313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.213313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.798014 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -85.900 Base-Backbone interact. energy: 3.769 local terms energy: -125.744667 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -582.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974909 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -173.792 Base-Backbone interact. energy: -2.036 local terms energy: -192.653084 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -56.253 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -559.157215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696600 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -172.367 Base-Backbone interact. energy: 0.919 local terms energy: -176.520873 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -57.318 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -550.093424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493533 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.071 local terms energy: -171.236681 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -546.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.727466 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -158.552 Base-Backbone interact. energy: 0.328 local terms energy: -167.921196 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -522.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172550 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.069 local terms energy: -168.747376 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -525.691516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.691516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348957 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -149.168 Base-Backbone interact. energy: 0.669 local terms energy: -152.320166 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -46.602 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -496.062417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943004 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.721 local terms energy: -146.694300 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -480.995095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.995095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427102 (E_RNA) where: Base-Base interactions energy: -331.920 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.014 local terms energy: -150.493405 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 1.432 (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: 350 Temperature: 1.300000 Total energy: -471.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146094 (E_RNA) where: Base-Base interactions energy: -318.854 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.899 local terms energy: -156.393853 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 4.432 (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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -366.422016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.422016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.025000 (E_RNA) where: Base-Base interactions energy: -246.374 where: short stacking energy: -96.838 Base-Backbone interact. energy: 2.511 local terms energy: -127.162366 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -579.717609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998151 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.180 local terms energy: -187.070068 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -556.495729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978763 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.232 local terms energy: -177.648613 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -559.126515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330602 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.667 local terms energy: -177.985574 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -541.678282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473318 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.003 local terms energy: -171.009770 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -527.317585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772697 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.441 local terms energy: -168.934292 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -529.743500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890114 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.024 local terms energy: -169.987367 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -54.712 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -503.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706746 (E_RNA) where: Base-Base interactions energy: -340.232 where: short stacking energy: -146.711 Base-Backbone interact. energy: -1.114 local terms energy: -163.360053 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -48.086 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -474.130130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.130130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.376252 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.163 local terms energy: -155.900265 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -478.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.050356 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.471 local terms energy: -142.621361 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -386.502993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.441775 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.310 local terms energy: -135.022757 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -579.055187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420320 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.309 local terms energy: -193.518288 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -569.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119903 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -179.953 Base-Backbone interact. energy: -0.009 local terms energy: -182.169498 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -52.743 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -559.525073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449968 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.985 local terms energy: -183.038043 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -528.282023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537040 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.341 local terms energy: -164.005440 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -523.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536510 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.163 local terms energy: -159.423571 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -52.851 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -518.502531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894419 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.101 local terms energy: -167.660866 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -496.703073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928692 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.680 local terms energy: -151.465882 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -455.097511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725512 (E_RNA) where: Base-Base interactions energy: -315.941 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.108 local terms energy: -140.676738 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -478.135590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031203 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -126.881 Base-Backbone interact. energy: 1.500 local terms energy: -156.477997 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -44.771 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -403.889002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.889002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.759135 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.300 local terms energy: -140.786510 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -582.356257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642640 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -167.217 Base-Backbone interact. energy: 0.317 local terms energy: -187.482598 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -560.315631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.315631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834379 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.309 local terms energy: -175.839635 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -53.524 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -551.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554261 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.147 local terms energy: -175.395769 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 1.180 (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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -551.585013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932698 (E_RNA) where: Base-Base interactions energy: -369.785 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.669 local terms energy: -182.478753 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -523.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.115090 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.010 local terms energy: -153.968166 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.474 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -506.448429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.979606 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -144.843 Base-Backbone interact. energy: 0.081 local terms energy: -157.723756 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.736 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -488.753494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771845 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.108 local terms energy: -151.135438 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 2.018 (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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -502.351081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863497 (E_RNA) where: Base-Base interactions energy: -337.303 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.868 local terms energy: -165.692745 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -501.789890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.789890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927460 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.014 local terms energy: -161.857968 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -406.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.791235 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.297 local terms energy: -138.736884 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -577.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335262 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.043 local terms energy: -172.131838 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -568.035163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809779 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.920 local terms energy: -178.990074 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.302 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -560.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018103 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -169.701 Base-Backbone interact. energy: 0.129 local terms energy: -178.417415 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 1.549 (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: 354 Temperature: 1.050000 Total energy: -540.528133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.528133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068921 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -151.758 Base-Backbone interact. energy: -1.351 local terms energy: -154.521887 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -51.852 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -518.363255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.363255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.078242 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -141.737 Base-Backbone interact. energy: 1.286 local terms energy: -174.220464 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -514.172057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314854 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.027 local terms energy: -159.585215 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -534.399851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.399851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.182980 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.031 local terms energy: -156.625845 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.410 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -468.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.111179 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -127.868 Base-Backbone interact. energy: 1.313 local terms energy: -145.281431 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -487.563853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756881 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -140.678 Base-Backbone interact. energy: 2.767 local terms energy: -156.275638 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -415.713199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.014213 (E_RNA) where: Base-Base interactions energy: -280.117 where: short stacking energy: -113.290 Base-Backbone interact. energy: 0.395 local terms energy: -138.292523 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -581.192787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792076 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.054 local terms energy: -186.303430 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -54.757 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -575.498599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359106 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.206 local terms energy: -190.242245 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -547.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950973 (E_RNA) where: Base-Base interactions energy: -367.100 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.004 local terms energy: -180.846914 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -54.829 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -520.329063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.930715 (E_RNA) where: Base-Base interactions energy: -351.078 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.345 local terms energy: -170.507632 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.068915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891671 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -157.411 Base-Backbone interact. energy: 0.274 local terms energy: -184.472089 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -56.174 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -526.313524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.185031 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.124 local terms energy: -162.222866 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -54.700 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -491.735376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187981 (E_RNA) where: Base-Base interactions energy: -341.622 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.113 local terms energy: -151.453316 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -476.691404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940977 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.185 local terms energy: -138.978152 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -486.263161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241246 (E_RNA) where: Base-Base interactions energy: -332.942 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.543 local terms energy: -153.756151 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -413.897412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.897412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.076790 (E_RNA) where: Base-Base interactions energy: -280.642 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.162 local terms energy: -135.272899 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -576.578736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290656 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.015 local terms energy: -190.444183 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -560.495108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833062 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.026 local terms energy: -177.885948 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -50.890 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: 356 Temperature: 1.000000 Total energy: -542.592370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148792 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -161.554 Base-Backbone interact. energy: -1.167 local terms energy: -176.109329 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -545.878749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807492 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.034 local terms energy: -176.473989 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -56.991 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -535.943074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.943074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285799 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -146.978 Base-Backbone interact. energy: -1.277 local terms energy: -166.774409 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373941 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.925 local terms energy: -159.768992 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -506.048259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993324 (E_RNA) where: Base-Base interactions energy: -355.275 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.528 local terms energy: -151.190969 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -474.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582594 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.374 local terms energy: -150.182165 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -479.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.242127 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -141.674 Base-Backbone interact. energy: 2.015 local terms energy: -150.364935 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -405.057914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.057914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.970446 (E_RNA) where: Base-Base interactions energy: -272.725 where: short stacking energy: -102.104 Base-Backbone interact. energy: 2.715 local terms energy: -136.960719 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -576.302487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798890 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -168.684 Base-Backbone interact. energy: -1.477 local terms energy: -188.302931 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -550.228886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035119 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -153.963 Base-Backbone interact. energy: -1.483 local terms energy: -186.484930 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -557.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631100 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.093 local terms energy: -181.958516 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -536.927179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747207 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.494 local terms energy: -168.247863 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -532.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.815273 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.071 local terms energy: -173.229130 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -526.982257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197636 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.342 local terms energy: -163.081829 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 2.215 (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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -481.087039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256852 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.803 local terms energy: -152.346093 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -490.459954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766350 (E_RNA) where: Base-Base interactions energy: -333.824 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.230 local terms energy: -156.712522 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.408 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: 357 Temperature: 1.300000 Total energy: -465.738357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895577 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.023 local terms energy: -149.602441 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -422.779031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.779031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.987092 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.189 local terms energy: -143.319901 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -560.202028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759586 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.414 local terms energy: -179.284815 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -55.575 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -572.078357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081613 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -168.439 Base-Backbone interact. energy: -1.173 local terms energy: -189.830769 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -56.608 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -551.522159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436534 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.076 local terms energy: -179.599437 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 1.914 (S_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: 358 Temperature: 1.050000 Total energy: -532.483439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294899 (E_RNA) where: Base-Base interactions energy: -349.203 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.859 local terms energy: -186.233226 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -517.784714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133525 (E_RNA) where: Base-Base interactions energy: -354.643 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.484 local terms energy: -163.005882 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -509.333963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.333963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649972 (E_RNA) where: Base-Base interactions energy: -343.319 where: short stacking energy: -129.175 Base-Backbone interact. energy: -1.197 local terms energy: -167.133218 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -509.525059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.525059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.825037 (E_RNA) where: Base-Base interactions energy: -351.382 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.239 local terms energy: -159.204678 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 1.300 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -467.610176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530482 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -124.844 Base-Backbone interact. energy: -1.005 local terms energy: -154.001929 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -468.168126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443749 (E_RNA) where: Base-Base interactions energy: -324.242 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.219 local terms energy: -143.982534 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -384.624878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594669 (E_RNA) where: Base-Base interactions energy: -266.989 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.613 local terms energy: -121.992521 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -567.014381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089813 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.847 local terms energy: -178.547735 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -571.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290531 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.079 local terms energy: -183.021191 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -54.510 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -550.386522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238715 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.013 local terms energy: -183.018562 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -55.389 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -538.612746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459960 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.280 local terms energy: -178.801820 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -508.700317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249340 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.098 local terms energy: -159.768294 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -51.996 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -523.937261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.658020 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.548 local terms energy: -181.940467 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -506.526811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.526811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223897 (E_RNA) where: Base-Base interactions energy: -335.542 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.674 local terms energy: -172.007679 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.645 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -453.673133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.673133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176008 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -135.523 Base-Backbone interact. energy: -1.273 local terms energy: -139.474752 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -435.949661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.949661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462559 (E_RNA) where: Base-Base interactions energy: -291.412 where: short stacking energy: -116.694 Base-Backbone interact. energy: -1.203 local terms energy: -144.847901 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.513 (S_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: -401.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.521857 (E_RNA) where: Base-Base interactions energy: -263.770 where: short stacking energy: -105.797 Base-Backbone interact. energy: 2.821 local terms energy: -143.572487 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 3.161 (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: 360 Temperature: 0.900000 Total energy: -573.695000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531310 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -165.226 Base-Backbone interact. energy: -1.705 local terms energy: -183.469776 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -566.035269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988563 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.129 local terms energy: -191.301558 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -552.068947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578938 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.429 local terms energy: -172.970282 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -58.099 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -538.134351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146670 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -161.787 Base-Backbone interact. energy: -1.060 local terms energy: -172.654743 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -529.155309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361154 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -153.130 Base-Backbone interact. energy: -1.280 local terms energy: -168.541212 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -52.520 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: 360 Temperature: 1.150000 Total energy: -485.231379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699875 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -141.293 Base-Backbone interact. energy: 0.438 local terms energy: -144.650710 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 1.468 (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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -498.933407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920029 (E_RNA) where: Base-Base interactions energy: -333.671 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.627 local terms energy: -166.622057 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -470.959157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.959157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.289104 (E_RNA) where: Base-Base interactions energy: -325.836 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.097 local terms energy: -145.356301 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -459.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.758526 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.436 local terms energy: -146.934906 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -393.888896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762189 (E_RNA) where: Base-Base interactions energy: -271.794 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.237 local terms energy: -123.730780 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 1.873 (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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -564.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620575 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.030 local terms energy: -193.977808 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -568.552404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308864 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.818 local terms energy: -185.706451 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -547.602205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387623 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.150 local terms energy: -183.745746 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -53.207 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -536.876162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314039 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.131 local terms energy: -176.079442 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -52.275 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: 361 Temperature: 1.100000 Total energy: -522.554927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.554927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.241815 (E_RNA) where: Base-Base interactions energy: -359.011 where: short stacking energy: -144.553 Base-Backbone interact. energy: 0.230 local terms energy: -164.460491 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.208 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -517.409038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.875364 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.606 local terms energy: -165.805879 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.765 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -503.169761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966244 (E_RNA) where: Base-Base interactions energy: -346.985 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.092 local terms energy: -156.889834 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -466.004823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.004823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672648 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.006 local terms energy: -138.682677 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -463.191148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.300094 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -129.775 Base-Backbone interact. energy: 0.673 local terms energy: -139.915897 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 2.109 (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: 361 Temperature: 1.350000 Total energy: -403.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.730989 (E_RNA) where: Base-Base interactions energy: -279.643 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.203 local terms energy: -124.885815 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -582.073670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364759 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.739 local terms energy: -190.803165 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 2.291 (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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -563.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369158 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.615 local terms energy: -175.566222 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 1.575 (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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -560.463863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239121 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.006 local terms energy: -183.831003 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -55.292 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -549.978823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827743 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.733 local terms energy: -174.310957 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -540.850008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131216 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -155.452 Base-Backbone interact. energy: 2.806 local terms energy: -168.227692 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.269 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -493.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.645205 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.575 local terms energy: -164.576488 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -45.221 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -513.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520272 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.003 local terms energy: -164.518095 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -479.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182308 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -128.894 Base-Backbone interact. energy: 0.997 local terms energy: -150.952625 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -405.034045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.034045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.207185 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -101.280 Base-Backbone interact. energy: -1.388 local terms energy: -138.536622 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -431.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.500351 (E_RNA) where: Base-Base interactions energy: -292.673 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.039 local terms energy: -139.788822 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.623739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229497 (E_RNA) where: Base-Base interactions energy: -393.432 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.696 local terms energy: -189.100844 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -560.607070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271021 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -172.673 Base-Backbone interact. energy: -1.409 local terms energy: -173.923033 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -55.804 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -564.375959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273640 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.703 local terms energy: -181.691016 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -539.642889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038256 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.663 local terms energy: -173.484090 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -527.039952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092950 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.035 local terms energy: -163.838646 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -507.293636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654253 (E_RNA) where: Base-Base interactions energy: -350.432 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.206 local terms energy: -158.015667 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -498.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373234 (E_RNA) where: Base-Base interactions energy: -336.663 where: short stacking energy: -137.103 Base-Backbone interact. energy: 0.003 local terms energy: -162.712451 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -496.574034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555478 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.797 local terms energy: -154.919811 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -415.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812192 (E_RNA) where: Base-Base interactions energy: -290.939 where: short stacking energy: -116.444 Base-Backbone interact. energy: -1.075 local terms energy: -127.798270 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -457.570091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.449968 (E_RNA) where: Base-Base interactions energy: -310.707 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.865 local terms energy: -148.877284 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -563.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246115 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.738 local terms energy: -180.975338 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 2.540 (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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -562.549269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663168 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.003 local terms energy: -184.079268 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -552.642973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720947 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.034 local terms energy: -179.075060 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -536.091211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.406716 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -156.799 Base-Backbone interact. energy: 0.164 local terms energy: -174.770310 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -53.029 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -541.579401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018807 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.696 local terms energy: -172.271359 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -54.483 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -503.900447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.900447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236503 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -144.156 Base-Backbone interact. energy: 2.796 local terms energy: -154.394561 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -491.665003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220818 (E_RNA) where: Base-Base interactions energy: -338.070 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.023 local terms energy: -154.127325 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -473.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632789 (E_RNA) where: Base-Base interactions energy: -325.545 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.089 local terms energy: -150.998399 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -454.219869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.773460 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.253 local terms energy: -140.560165 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -399.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.563714 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.298 local terms energy: -127.215500 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -591.801909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846589 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.343 local terms energy: -190.379155 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -569.397096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447827 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.033 local terms energy: -182.184528 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -58.877 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -556.826436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906633 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.853 local terms energy: -181.735069 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -541.209064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955949 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.011 local terms energy: -181.612257 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.912 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -522.503118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.503118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300277 (E_RNA) where: Base-Base interactions energy: -358.200 where: short stacking energy: -146.560 Base-Backbone interact. energy: 2.853 local terms energy: -167.952879 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.421 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -518.722172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145832 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.058 local terms energy: -162.218443 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -496.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982623 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -135.141 Base-Backbone interact. energy: 0.231 local terms energy: -165.988094 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -478.915092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263017 (E_RNA) where: Base-Base interactions energy: -326.760 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.141 local terms energy: -153.362083 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -481.884414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726561 (E_RNA) where: Base-Base interactions energy: -334.558 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.360 local terms energy: -151.808811 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -389.302027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.363431 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.082 local terms energy: -121.895780 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -575.534700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230741 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -172.998 Base-Backbone interact. energy: -1.057 local terms energy: -187.095210 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -60.074 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -573.126179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988738 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.946 local terms energy: -182.716230 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -556.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300551 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.340 local terms energy: -182.697514 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -540.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009163 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.603 local terms energy: -174.372076 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -52.531 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -510.619601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171311 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.260 local terms energy: -176.263618 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -533.457836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.191752 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -154.892 Base-Backbone interact. energy: -1.156 local terms energy: -166.369102 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -57.425 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -498.038962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.038962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650864 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.268 local terms energy: -153.233839 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -43.263 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -475.009787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209421 (E_RNA) where: Base-Base interactions energy: -325.585 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.239 local terms energy: -150.385293 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -457.311949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.285212 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -127.420 Base-Backbone interact. energy: 0.369 local terms energy: -146.248647 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 5.973 (S_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: 366 Temperature: 1.350000 Total energy: -392.542600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.542600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.713651 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.036 local terms energy: -117.562487 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -578.073352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947311 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -173.721 Base-Backbone interact. energy: 0.221 local terms energy: -191.789128 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -562.864376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756960 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.062 local terms energy: -183.840170 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -556.783313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789785 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.189 local terms energy: -166.815047 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -546.160625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245467 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.049 local terms energy: -166.453356 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -507.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234226 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.499 local terms energy: -150.216865 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -525.442898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.433690 (E_RNA) where: Base-Base interactions energy: -362.655 where: short stacking energy: -149.901 Base-Backbone interact. energy: 0.591 local terms energy: -164.369494 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -501.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512912 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.111 local terms energy: -156.106701 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -472.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.916343 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.799 local terms energy: -156.041181 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -466.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826426 (E_RNA) where: Base-Base interactions energy: -325.210 where: short stacking energy: -141.206 Base-Backbone interact. energy: -1.007 local terms energy: -140.609708 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -404.297899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.921381 (E_RNA) where: Base-Base interactions energy: -282.836 where: short stacking energy: -113.644 Base-Backbone interact. energy: 0.735 local terms energy: -126.820242 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -563.405422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080875 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.632 local terms energy: -179.149550 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -565.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959182 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -172.599 Base-Backbone interact. energy: -1.264 local terms energy: -178.588987 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 2.445 (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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -564.192484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.192484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903499 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.698 local terms energy: -184.781220 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -55.437 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -539.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384922 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -157.703 Base-Backbone interact. energy: 2.027 local terms energy: -167.848839 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -518.854618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776838 (E_RNA) where: Base-Base interactions energy: -342.615 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.240 local terms energy: -176.921254 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -512.431199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.431199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078597 (E_RNA) where: Base-Base interactions energy: -357.199 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.002 local terms energy: -155.878055 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -481.639387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.639387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.579844 (E_RNA) where: Base-Base interactions energy: -343.268 where: short stacking energy: -133.011 Base-Backbone interact. energy: 0.672 local terms energy: -139.983619 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096474 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.193 local terms energy: -145.095018 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -481.951065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.861633 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.006 local terms energy: -147.797510 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -403.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.507551 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -109.646 Base-Backbone interact. energy: 1.352 local terms energy: -139.853914 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -561.309477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487817 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.717 local terms energy: -177.992270 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 2.178 (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: 369 Temperature: 0.950000 Total energy: -568.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213784 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.723 local terms energy: -180.626969 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -557.798301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449399 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.322 local terms energy: -177.865424 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -539.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591114 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.623 local terms energy: -167.663389 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -518.455096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.455096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170788 (E_RNA) where: Base-Base interactions energy: -353.980 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.012 local terms energy: -165.178386 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -511.294684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826270 (E_RNA) where: Base-Base interactions energy: -350.141 where: short stacking energy: -146.150 Base-Backbone interact. energy: 0.495 local terms energy: -162.179978 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -516.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.516092 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -149.287 Base-Backbone interact. energy: -1.116 local terms energy: -170.210616 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -496.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744699 (E_RNA) where: Base-Base interactions energy: -350.007 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.470 local terms energy: -148.267538 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -432.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.979389 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.105 local terms energy: -128.211911 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -36.511 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -412.492395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.492395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.519625 (E_RNA) where: Base-Base interactions energy: -289.207 where: short stacking energy: -120.405 Base-Backbone interact. energy: -1.341 local terms energy: -126.971503 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 5.027 (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: 370 Temperature: 0.900000 Total energy: -572.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450287 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.419 local terms energy: -184.276517 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.183 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -562.001025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268433 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.003 local terms energy: -179.215956 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -544.541926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.541926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872395 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -156.085 Base-Backbone interact. energy: -1.682 local terms energy: -176.063605 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 2.330 (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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -548.766745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592592 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -163.459 Base-Backbone interact. energy: -1.019 local terms energy: -164.274730 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -51.539 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -523.216790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811930 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.903 local terms energy: -159.024304 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -52.142 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -498.690645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446744 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.591 local terms energy: -156.153308 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -496.876681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361172 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.658 local terms energy: -158.483263 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -45.854 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -443.137134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.137134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742177 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.341 local terms energy: -135.979372 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -405.663366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235243 (E_RNA) where: Base-Base interactions energy: -274.268 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.939 local terms energy: -136.028859 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -416.335534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.979773 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.422 local terms energy: -128.227832 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. 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: -564.304567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146965 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.189 local terms energy: -177.571869 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -567.541531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887517 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.848 local terms energy: -184.058077 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 1.346 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -552.153105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976587 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.870 local terms energy: -178.260956 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.431 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -542.401755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930894 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.276 local terms energy: -170.418453 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -54.825 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -530.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672197 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -153.473 Base-Backbone interact. energy: 0.661 local terms energy: -159.437310 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -516.010732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772311 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -148.013 Base-Backbone interact. energy: 0.209 local terms energy: -161.579667 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -500.126194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.592280 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.116 local terms energy: -167.712663 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 1.466 (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: 371 Temperature: 1.250000 Total energy: -419.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.276363 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.587 local terms energy: -146.547236 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 2.804 (S_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: 371 Temperature: 1.300000 Total energy: -420.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.307073 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -118.573 Base-Backbone interact. energy: 0.155 local terms energy: -144.405735 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -416.047053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.047053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846195 (E_RNA) where: Base-Base interactions energy: -287.788 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.365 local terms energy: -128.692717 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -566.131374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898103 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.311 local terms energy: -181.963642 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -563.549122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975349 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -169.242 Base-Backbone interact. energy: -1.214 local terms energy: -177.909972 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -557.011402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517365 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.272 local terms energy: -173.746565 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -53.508 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -529.486871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.021451 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.065 local terms energy: -160.511144 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -51.445 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -523.112652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.112652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490253 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.137 local terms energy: -175.724681 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449329 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.465 local terms energy: -176.887656 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.156 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -476.355862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722653 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.398 local terms energy: -139.236127 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -417.972364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.972364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.525148 (E_RNA) where: Base-Base interactions energy: -283.530 where: short stacking energy: -117.517 Base-Backbone interact. energy: -1.394 local terms energy: -135.600639 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -439.732564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.732564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.681504 (E_RNA) where: Base-Base interactions energy: -291.090 where: short stacking energy: -109.561 Base-Backbone interact. energy: 0.015 local terms energy: -149.606607 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -373.676231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.099336 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.385 local terms energy: -130.978933 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -567.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474710 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.040 local terms energy: -181.198018 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -551.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362871 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.875 local terms energy: -178.160943 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -51.632 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -550.330204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844063 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.037 local terms energy: -166.594976 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.119782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227044 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.843 local terms energy: -184.362666 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -517.330891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677903 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.008 local terms energy: -166.545745 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -521.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.809540 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -155.692 Base-Backbone interact. energy: 0.361 local terms energy: -166.559165 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -493.554374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.554374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726908 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -149.538 Base-Backbone interact. energy: 1.751 local terms energy: -158.748098 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -477.783633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.783633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138185 (E_RNA) where: Base-Base interactions energy: -335.219 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.182 local terms energy: -143.736832 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -403.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.373439 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -108.180 Base-Backbone interact. energy: 3.896 local terms energy: -132.761249 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -411.755542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.755542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994558 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.394 local terms energy: -138.855186 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -36.900 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -567.007576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028295 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.025 local terms energy: -181.328425 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -547.830911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146298 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.694 local terms energy: -177.226218 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -551.675830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.382120 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.748 local terms energy: -173.292236 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -55.441 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -525.801040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892493 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.128 local terms energy: -171.982635 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.440190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.440190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.254716 (E_RNA) where: Base-Base interactions energy: -354.397 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.137 local terms energy: -171.721029 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -513.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.984442 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -147.575 Base-Backbone interact. energy: -1.167 local terms energy: -162.397727 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -492.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058639 (E_RNA) where: Base-Base interactions energy: -328.708 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.523 local terms energy: -163.827741 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.103 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -459.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146584 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.129 local terms energy: -150.757841 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -420.229654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.229654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.899030 (E_RNA) where: Base-Base interactions energy: -283.407 where: short stacking energy: -108.089 Base-Backbone interact. energy: 3.077 local terms energy: -141.568766 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -393.351438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.326285 (E_RNA) where: Base-Base interactions energy: -279.315 where: short stacking energy: -104.688 Base-Backbone interact. energy: 0.076 local terms energy: -120.086760 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -564.334219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699868 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.231 local terms energy: -180.498447 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -573.556833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790706 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.599 local terms energy: -183.770150 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -56.617 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -558.433266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403825 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.754 local terms energy: -188.841419 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 0.971 (S_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: 375 Temperature: 1.050000 Total energy: -531.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144011 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -159.039 Base-Backbone interact. energy: 1.003 local terms energy: -173.862961 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -530.871835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.476877 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.013 local terms energy: -174.668115 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -503.978186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779741 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -144.520 Base-Backbone interact. energy: 2.812 local terms energy: -156.980826 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -495.158403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.158403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186030 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.039 local terms energy: -155.591670 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -449.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578891 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.120 local terms energy: -141.056576 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -430.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.041239 (E_RNA) where: Base-Base interactions energy: -291.440 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.086 local terms energy: -139.514787 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -370.923171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.923171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.514613 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -88.278 Base-Backbone interact. energy: 1.443 local terms energy: -115.112063 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 1.591 (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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -561.630398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238704 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.342 local terms energy: -190.720300 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -570.981473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031450 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.438 local terms energy: -182.941044 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -546.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176973 (E_RNA) where: Base-Base interactions energy: -372.734 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.073 local terms energy: -174.369452 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.839 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -523.736215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339917 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.309 local terms energy: -162.518568 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -527.960712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263070 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.405 local terms energy: -167.592651 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -524.543990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244727 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.718 local terms energy: -168.172462 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 4.701 (S_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: 376 Temperature: 1.200000 Total energy: -504.955350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.932810 (E_RNA) where: Base-Base interactions energy: -342.186 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.248 local terms energy: -164.498483 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -457.724955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.724955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268722 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.123 local terms energy: -152.790607 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -399.175155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.175155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.416793 (E_RNA) where: Base-Base interactions energy: -255.962 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.278 local terms energy: -144.176865 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -437.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.940624 (E_RNA) where: Base-Base interactions energy: -306.885 where: short stacking energy: -113.478 Base-Backbone interact. energy: 1.697 local terms energy: -133.753136 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -560.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572230 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.775 local terms energy: -172.751796 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -552.611014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141950 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -161.252 Base-Backbone interact. energy: 0.099 local terms energy: -178.251453 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -55.180 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -542.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561967 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.406 local terms energy: -168.236427 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.470 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -542.873001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.873001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708334 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.505 local terms energy: -170.047025 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.333 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -535.108213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.108213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904651 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.030 local terms energy: -159.317326 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.522809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.522809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485818 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.904 local terms energy: -161.452578 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -491.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555528 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.111 local terms energy: -161.291557 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 5.860 (S_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: 377 Temperature: 1.250000 Total energy: -425.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.723858 (E_RNA) where: Base-Base interactions energy: -280.782 where: short stacking energy: -116.413 Base-Backbone interact. energy: 0.140 local terms energy: -149.082134 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 3.844 (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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -431.867162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.867162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.965361 (E_RNA) where: Base-Base interactions energy: -293.029 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.072 local terms energy: -139.864967 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -408.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.129733 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -98.538 Base-Backbone interact. energy: 3.512 local terms energy: -129.945057 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -574.040593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540838 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.563 local terms energy: -173.238768 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 2.500 (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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -553.301127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587642 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.676 local terms energy: -184.646154 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -532.704895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066487 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -155.096 Base-Backbone interact. energy: -1.090 local terms energy: -160.424952 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -546.534659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141709 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.745 local terms energy: -175.323210 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -525.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027002 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -160.559 Base-Backbone interact. energy: 1.091 local terms energy: -159.182392 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -53.933 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -497.516523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812741 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.023 local terms energy: -161.619403 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -494.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709656 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.039 local terms energy: -150.068345 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -413.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346744 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -109.207 Base-Backbone interact. energy: 1.798 local terms energy: -146.452592 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 5.091 (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: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -481.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829576 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -132.418 Base-Backbone interact. energy: -1.319 local terms energy: -150.116596 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -376.268636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.268636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.919221 (E_RNA) where: Base-Base interactions energy: -263.660 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.575 local terms energy: -117.684097 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 5.651 (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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -580.468142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320021 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.049 local terms energy: -170.872035 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -550.856699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965939 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.642 local terms energy: -182.759298 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 2.109 (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: 379 Temperature: 1.000000 Total energy: -554.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870579 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.455 local terms energy: -168.275255 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. 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: -531.245487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712370 (E_RNA) where: Base-Base interactions energy: -364.661 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.213 local terms energy: -166.838616 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -527.338666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.338666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693136 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.087 local terms energy: -167.573983 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.448 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -510.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.971807 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.341 local terms energy: -152.907550 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -498.072913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.111228 (E_RNA) where: Base-Base interactions energy: -346.636 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.393 local terms energy: -153.082781 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 2.038 (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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.417099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121849 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.075 local terms energy: -161.683733 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -402.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.498739 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.221 local terms energy: -129.515365 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -412.653219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.948534 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.160 local terms energy: -142.014925 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -566.434951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167194 (E_RNA) where: Base-Base interactions energy: -377.438 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.044 local terms energy: -190.685913 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -549.204761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114073 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -166.811 Base-Backbone interact. energy: -1.506 local terms energy: -173.618619 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -549.351554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.351554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046055 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.115 local terms energy: -181.011042 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -534.275507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.432431 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.083 local terms energy: -175.816603 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -533.607211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371181 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.350 local terms energy: -156.101611 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -517.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623084 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -158.120 Base-Backbone interact. energy: 0.406 local terms energy: -167.078559 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -506.974983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130077 (E_RNA) where: Base-Base interactions energy: -354.566 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.856 local terms energy: -152.707910 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -483.240372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746217 (E_RNA) where: Base-Base interactions energy: -331.153 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.818 local terms energy: -151.774584 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -43.414 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -418.422407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.422407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.692006 (E_RNA) where: Base-Base interactions energy: -276.882 where: short stacking energy: -119.202 Base-Backbone interact. energy: -2.084 local terms energy: -145.725860 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 6.270 (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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -438.591763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.591763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.340307 (E_RNA) where: Base-Base interactions energy: -311.279 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.465 local terms energy: -128.595880 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -570.341928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926913 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.006 local terms energy: -191.127201 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -570.196122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388878 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -171.475 Base-Backbone interact. energy: -1.063 local terms energy: -180.559268 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -543.199224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529037 (E_RNA) where: Base-Base interactions energy: -370.760 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.314 local terms energy: -173.455124 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -558.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061548 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.162 local terms energy: -177.328423 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -528.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691845 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.045 local terms energy: -160.122001 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -508.509647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.681354 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.933 local terms energy: -154.496590 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -503.882343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.882343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189890 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -153.941 Base-Backbone interact. energy: 0.306 local terms energy: -162.935074 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -437.044300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.044300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.348430 (E_RNA) where: Base-Base interactions energy: -292.928 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.454 local terms energy: -148.874621 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 4.304 (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: 381 Temperature: 1.300000 Total energy: -467.675671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.298481 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.130 local terms energy: -145.447791 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -452.487101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.926899 (E_RNA) where: Base-Base interactions energy: -312.406 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.112 local terms energy: -141.408328 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -576.181060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885946 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.232 local terms energy: -186.399548 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -559.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089136 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.831 local terms energy: -182.476529 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -52.785 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -545.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682031 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.065 local terms energy: -172.314304 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 2.023 (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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -549.807305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054992 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.239 local terms energy: -170.797138 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -515.248695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925718 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.140 local terms energy: -160.779301 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -488.430229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.430229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577784 (E_RNA) where: Base-Base interactions energy: -340.611 where: short stacking energy: -143.298 Base-Backbone interact. energy: -1.052 local terms energy: -146.915600 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -481.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.175858 (E_RNA) where: Base-Base interactions energy: -334.790 where: short stacking energy: -136.215 Base-Backbone interact. energy: -1.039 local terms energy: -146.346697 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -487.437608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893842 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.373 local terms energy: -157.909600 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -434.364123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.364123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.952502 (E_RNA) where: Base-Base interactions energy: -291.608 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.259 local terms energy: -143.085791 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -34.871 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: 382 Temperature: 1.350000 Total energy: -398.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.606415 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -111.825 Base-Backbone interact. energy: -1.105 local terms energy: -126.252828 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -568.594338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997285 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -162.040 Base-Backbone interact. energy: -1.072 local terms energy: -182.199716 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -553.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701116 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.798 local terms energy: -178.649546 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -539.755953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508202 (E_RNA) where: Base-Base interactions energy: -361.335 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.639 local terms energy: -179.535037 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 1.752 (S_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: 383 Temperature: 1.050000 Total energy: -530.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766898 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.062 local terms energy: -171.713899 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.411 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: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -526.857378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.683502 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.446 local terms energy: -168.688977 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -52.199 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -521.760050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186097 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.206 local terms energy: -164.929203 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -50.228 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -478.891043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.891043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.719852 (E_RNA) where: Base-Base interactions energy: -332.563 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.619 local terms energy: -147.537994 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -494.302366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.302366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930453 (E_RNA) where: Base-Base interactions energy: -340.013 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.843 local terms energy: -154.074906 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -48.061 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -465.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188934 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.351 local terms energy: -150.199902 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -427.886033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.886033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.694955 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.235 local terms energy: -129.311292 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -565.368947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958485 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.428 local terms energy: -185.557915 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -563.917878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892485 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.012 local terms energy: -180.527595 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -556.384975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513973 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -158.151 Base-Backbone interact. energy: 0.648 local terms energy: -182.901354 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -541.866500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177960 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.140 local terms energy: -166.983528 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 2.311 (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: 384 Temperature: 1.100000 Total energy: -516.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463361 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.009 local terms energy: -170.638152 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -511.916934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409256 (E_RNA) where: Base-Base interactions energy: -342.037 where: short stacking energy: -154.366 Base-Backbone interact. energy: 2.931 local terms energy: -174.303929 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -514.225769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624477 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.032 local terms energy: -164.295377 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -51.096 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -463.900047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.900047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.676633 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -129.160 Base-Backbone interact. energy: 2.417 local terms energy: -140.291267 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -475.135944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963244 (E_RNA) where: Base-Base interactions energy: -327.426 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.294 local terms energy: -148.243385 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -414.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.393667 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.056 local terms energy: -133.967810 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -571.127942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081447 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -174.011 Base-Backbone interact. energy: -1.467 local terms energy: -182.300590 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -565.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706094 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.044 local terms energy: -185.162449 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -52.174 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -563.949635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431160 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.569 local terms energy: -184.326510 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -554.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575243 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.788 local terms energy: -173.140545 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -525.275833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533052 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.456 local terms energy: -168.701352 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 2.257 (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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -514.419533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122180 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.572 local terms energy: -151.400728 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -513.908459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547034 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.013 local terms energy: -160.609173 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -493.958121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.958121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808725 (E_RNA) where: Base-Base interactions energy: -333.502 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.130 local terms energy: -161.177629 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -50.973 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -442.394504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.394504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.493595 (E_RNA) where: Base-Base interactions energy: -300.945 where: short stacking energy: -114.428 Base-Backbone interact. energy: 1.725 local terms energy: -145.272796 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -438.096280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.096280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.443125 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.441 local terms energy: -131.338846 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -575.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508563 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.685 local terms energy: -190.097724 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 1.252 (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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -569.302340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039877 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.117 local terms energy: -185.687737 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -54.255 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -544.726975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223316 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.030 local terms energy: -179.125803 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -548.867906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464798 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.045 local terms energy: -176.178539 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -533.792728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363049 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.871 local terms energy: -169.620836 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -510.007520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.181486 (E_RNA) where: Base-Base interactions energy: -357.650 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.748 local terms energy: -152.783506 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -496.752021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412613 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.009 local terms energy: -154.320922 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.130 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -495.317119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035750 (E_RNA) where: Base-Base interactions energy: -334.872 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.559 local terms energy: -161.605141 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -450.066068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.066068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.362803 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.812 local terms energy: -139.421784 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -436.375275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.513016 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -108.310 Base-Backbone interact. energy: 0.183 local terms energy: -143.332826 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -578.065534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.610371 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.030 local terms energy: -190.387833 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -578.126135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670967 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.100 local terms energy: -189.652204 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -53.497 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -564.341934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923767 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.002 local terms energy: -181.218869 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 1.582 (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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -539.969716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423057 (E_RNA) where: Base-Base interactions energy: -376.482 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.383 local terms energy: -163.557845 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -534.422103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190138 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.033 local terms energy: -172.401654 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -515.135788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323485 (E_RNA) where: Base-Base interactions energy: -347.745 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.782 local terms energy: -167.796387 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -506.810568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.174453 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.073 local terms energy: -168.567521 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 1.364 (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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -481.799934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.799934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.809977 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.447 local terms energy: -142.038357 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -47.620 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -443.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.235036 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -134.020 Base-Backbone interact. energy: 0.310 local terms energy: -118.383807 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -412.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.473964 (E_RNA) where: Base-Base interactions energy: -290.352 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.118 local terms energy: -123.004648 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -32.966 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -573.007890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907567 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.278 local terms energy: -184.065377 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -583.492696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166762 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -176.043 Base-Backbone interact. energy: -1.090 local terms energy: -187.913692 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -563.977629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130165 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.331 local terms energy: -176.441733 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -532.783243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432960 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.143 local terms energy: -170.202091 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.590 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -538.249738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.249738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231184 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.106 local terms energy: -182.072169 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -514.594018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014167 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -144.875 Base-Backbone interact. energy: 2.979 local terms energy: -157.924318 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -517.673183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200523 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.018 local terms energy: -160.032344 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -52.778 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -514.282854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.282854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196049 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.996 local terms energy: -166.019656 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -52.962 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -435.494054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.494054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906656 (E_RNA) where: Base-Base interactions energy: -309.793 where: short stacking energy: -122.124 Base-Backbone interact. energy: 5.417 local terms energy: -131.530103 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -456.844471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.844471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.508324 (E_RNA) where: Base-Base interactions energy: -314.353 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.109 local terms energy: -144.046071 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -565.714589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122704 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -163.202 Base-Backbone interact. energy: -1.132 local terms energy: -184.808612 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -563.686678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320055 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.551 local terms energy: -192.153305 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -545.043058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065672 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.044 local terms energy: -185.458747 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -558.955342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545210 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.912 local terms energy: -178.876469 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -55.794 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -533.460664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991044 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.341 local terms energy: -163.893383 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -52.948 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -511.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840418 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.311 local terms energy: -172.034638 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.632515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.632515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101047 (E_RNA) where: Base-Base interactions energy: -346.239 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.311 local terms energy: -144.551753 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -479.975338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027848 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.442 local terms energy: -140.556837 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -430.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050753 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.417 local terms energy: -136.092594 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -441.681674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.359412 (E_RNA) where: Base-Base interactions energy: -305.187 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.204 local terms energy: -136.968154 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -564.369568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780716 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -172.434 Base-Backbone interact. energy: -1.115 local terms energy: -186.708994 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 2.411 (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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -572.968319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249143 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.175 local terms energy: -184.942826 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -560.420643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703622 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -170.052 Base-Backbone interact. energy: 0.426 local terms energy: -182.906954 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -534.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682639 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.120 local terms energy: -170.613980 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -523.837588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.678314 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -149.910 Base-Backbone interact. energy: 0.194 local terms energy: -166.579505 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -518.199599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.199599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807909 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -145.817 Base-Backbone interact. energy: 2.035 local terms energy: -161.549935 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -500.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202233 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.663 local terms energy: -163.850013 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -463.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.969099 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -127.211 Base-Backbone interact. energy: -1.082 local terms energy: -141.016819 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -442.396347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.396347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.371920 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.491 local terms energy: -135.845510 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 1.976 (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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -425.198309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.198309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654791 (E_RNA) where: Base-Base interactions energy: -302.082 where: short stacking energy: -123.028 Base-Backbone interact. energy: 2.956 local terms energy: -128.529324 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -577.694392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299758 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.234 local terms energy: -188.287661 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -554.051540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691704 (E_RNA) where: Base-Base interactions energy: -373.184 where: short stacking energy: -159.927 Base-Backbone interact. energy: 0.941 local terms energy: -182.448163 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -558.914273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238764 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.358 local terms energy: -185.396740 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -529.381987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757976 (E_RNA) where: Base-Base interactions energy: -354.893 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.022 local terms energy: -174.842791 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -548.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934123 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.778 local terms energy: -173.946954 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -522.832142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111050 (E_RNA) where: Base-Base interactions energy: -366.701 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.790 local terms energy: -157.619832 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -490.601930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526854 (E_RNA) where: Base-Base interactions energy: -334.684 where: short stacking energy: -149.387 Base-Backbone interact. energy: -1.395 local terms energy: -157.447581 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -466.244878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.550389 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -132.781 Base-Backbone interact. energy: -1.219 local terms energy: -148.771477 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -416.309479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.309479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.836968 (E_RNA) where: Base-Base interactions energy: -277.208 where: short stacking energy: -103.066 Base-Backbone interact. energy: -1.206 local terms energy: -139.423742 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -434.230478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.802176 (E_RNA) where: Base-Base interactions energy: -300.131 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.615 local terms energy: -135.056266 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.257 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -568.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805951 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -162.577 Base-Backbone interact. energy: 1.016 local terms energy: -187.677935 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -556.844233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976445 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.146 local terms energy: -183.808610 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.438 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -569.792748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557257 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.026 local terms energy: -189.633409 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -56.197 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -542.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902768 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -158.838 Base-Backbone interact. energy: 0.133 local terms energy: -179.713765 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -521.623497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.385264 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -146.536 Base-Backbone interact. energy: 0.049 local terms energy: -166.094143 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -502.515137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.562296 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.507 local terms energy: -164.214719 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -502.359817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.359817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279509 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -139.261 Base-Backbone interact. energy: 1.273 local terms energy: -148.773739 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -497.560526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129228 (E_RNA) where: Base-Base interactions energy: -341.450 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.081 local terms energy: -157.597945 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -425.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.192398 (E_RNA) where: Base-Base interactions energy: -291.812 where: short stacking energy: -115.506 Base-Backbone interact. energy: 1.606 local terms energy: -140.986320 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 5.273 (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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -419.825161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.825161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566028 (E_RNA) where: Base-Base interactions energy: -293.020 where: short stacking energy: -116.626 Base-Backbone interact. energy: 0.123 local terms energy: -128.669016 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -559.191525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485009 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.172 local terms energy: -176.667599 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -569.948522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262143 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.492 local terms energy: -183.846714 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -555.361603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791672 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -155.462 Base-Backbone interact. energy: -1.124 local terms energy: -183.525546 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -533.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241364 (E_RNA) where: Base-Base interactions energy: -366.985 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.289 local terms energy: -167.967520 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -541.051485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.051485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806353 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.148 local terms energy: -177.727419 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -54.864 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -492.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568871 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.339 local terms energy: -147.080971 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -501.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.858533 (E_RNA) where: Base-Base interactions energy: -332.645 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.430 local terms energy: -170.782759 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -488.474507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.345433 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.009 local terms energy: -157.701120 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -444.465172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.465172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.957175 (E_RNA) where: Base-Base interactions energy: -301.935 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.210 local terms energy: -142.811860 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -39.746 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -410.282053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.282053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.850284 (E_RNA) where: Base-Base interactions energy: -269.773 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.362 local terms energy: -141.714807 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 1.568 (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: 394 Temperature: 0.900000 Total energy: -579.222487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495744 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -162.304 Base-Backbone interact. energy: 0.235 local terms energy: -189.521568 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -574.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.527988 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.655 local terms energy: -177.142488 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -563.087174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827712 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -169.808 Base-Backbone interact. energy: -1.160 local terms energy: -174.794555 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -543.349726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289266 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.068 local terms energy: -173.496055 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -534.366342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734078 (E_RNA) where: Base-Base interactions energy: -360.480 where: short stacking energy: -158.823 Base-Backbone interact. energy: 1.462 local terms energy: -175.715949 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -54.223 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -515.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296080 (E_RNA) where: Base-Base interactions energy: -354.476 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.032 local terms energy: -162.788206 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -481.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934818 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.121 local terms energy: -150.062339 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -487.706058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.706058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383825 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.127 local terms energy: -158.327898 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -48.182 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -457.007829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.007829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.551569 (E_RNA) where: Base-Base interactions energy: -300.493 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.090 local terms energy: -157.968277 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -450.144246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.108362 (E_RNA) where: Base-Base interactions energy: -309.795 where: short stacking energy: -128.556 Base-Backbone interact. energy: 0.197 local terms energy: -142.510222 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 1.964 (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: 395 Temperature: 0.900000 Total energy: -585.549082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420132 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -178.883 Base-Backbone interact. energy: 2.591 local terms energy: -191.403021 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -55.083 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -554.067148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860606 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.052 local terms energy: -182.183331 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -555.457380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316782 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.750 local terms energy: -178.509220 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -539.029548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678649 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.163 local terms energy: -172.025276 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -534.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536097 (E_RNA) where: Base-Base interactions energy: -355.503 where: short stacking energy: -154.873 Base-Backbone interact. energy: 0.397 local terms energy: -180.430727 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -513.230720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.758221 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.008 local terms energy: -168.488512 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.327 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: 395 Temperature: 1.200000 Total energy: -508.396968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591224 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.266 local terms energy: -154.455051 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -437.552611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.787145 (E_RNA) where: Base-Base interactions energy: -304.011 where: short stacking energy: -124.453 Base-Backbone interact. energy: -0.281 local terms energy: -134.495844 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -432.404025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.404025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.004893 (E_RNA) where: Base-Base interactions energy: -297.809 where: short stacking energy: -119.910 Base-Backbone interact. energy: 0.461 local terms energy: -136.656867 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -420.152102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.337830 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -117.975 Base-Backbone interact. energy: 0.235 local terms energy: -135.656101 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -575.060322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561024 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.641 local terms energy: -188.119078 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.931595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331581 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -166.787 Base-Backbone interact. energy: 0.500 local terms energy: -183.819048 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -54.235 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -555.098213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.098213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707495 (E_RNA) where: Base-Base interactions energy: -370.454 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.010 local terms energy: -186.243787 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -530.221773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699730 (E_RNA) where: Base-Base interactions energy: -364.571 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.266 local terms energy: -165.862994 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -525.133347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605419 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.465 local terms energy: -155.336091 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -535.037573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595701 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.151 local terms energy: -162.779046 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -470.062363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.062363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465060 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.611 local terms energy: -157.717733 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -498.844991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561918 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.068 local terms energy: -162.231654 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.763 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -442.766234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.766234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.146675 (E_RNA) where: Base-Base interactions energy: -314.554 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.542 local terms energy: -128.050724 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -429.867729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.867729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464517 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.112 local terms energy: -143.911438 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -566.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831838 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.156 local terms energy: -180.212711 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -57.612 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -550.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986475 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.017 local terms energy: -173.408802 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -550.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849851 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.060 local terms energy: -163.157847 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -552.348423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245196 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.511 local terms energy: -175.257033 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 1.897 (S_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: 397 Temperature: 1.100000 Total energy: -530.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843789 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -148.570 Base-Backbone interact. energy: -1.376 local terms energy: -170.410338 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -54.476 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -531.722794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904314 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.024 local terms energy: -171.360654 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -475.863653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.863653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137344 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.976 local terms energy: -138.362574 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 1.274 (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: 397 Temperature: 1.250000 Total energy: -446.257331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980095 (E_RNA) where: Base-Base interactions energy: -307.103 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.096 local terms energy: -139.781507 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -482.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342891 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -143.268 Base-Backbone interact. energy: 0.261 local terms energy: -147.000210 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -443.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.382452 (E_RNA) where: Base-Base interactions energy: -306.716 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.113 local terms energy: -137.553212 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -578.344247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023041 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.190 local terms energy: -178.818471 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -558.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926915 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.092 local terms energy: -180.899717 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -558.746781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891179 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.736 local terms energy: -176.200052 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -544.271493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954630 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.005 local terms energy: -179.812055 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -56.616 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -525.668251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.668251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593146 (E_RNA) where: Base-Base interactions energy: -354.003 where: short stacking energy: -151.802 Base-Backbone interact. energy: 0.022 local terms energy: -172.611578 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -520.658336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.658336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.595035 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -147.391 Base-Backbone interact. energy: 1.651 local terms energy: -171.194062 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -484.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.573059 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.019 local terms energy: -142.587164 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -442.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.729012 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.018 local terms energy: -136.001198 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.501 (S_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: 398 Temperature: 1.300000 Total energy: -492.303090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.303090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.080239 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -144.986 Base-Backbone interact. energy: 0.351 local terms energy: -156.850042 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.026 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -466.199663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908996 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.847 local terms energy: -152.750855 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 3.709 (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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -573.602948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319974 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -178.201 Base-Backbone interact. energy: 0.241 local terms energy: -189.459039 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -565.865344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604580 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.041 local terms energy: -173.950543 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.577 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -548.885783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442766 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -161.100 Base-Backbone interact. energy: 1.196 local terms energy: -180.935915 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -52.426 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -537.138345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817523 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -147.534 Base-Backbone interact. energy: 0.620 local terms energy: -174.317319 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.074 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -508.793536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998440 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -148.702 Base-Backbone interact. energy: 0.270 local terms energy: -159.842499 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -504.467629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.193240 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -150.008 Base-Backbone interact. energy: 0.217 local terms energy: -153.879947 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -51.126 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -474.803902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842922 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.224 local terms energy: -162.349536 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 2.039 (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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -501.509203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.509203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838973 (E_RNA) where: Base-Base interactions energy: -349.525 where: short stacking energy: -153.140 Base-Backbone interact. energy: 0.236 local terms energy: -153.550097 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -423.549681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.549681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.948290 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.200 local terms energy: -129.234160 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -37.088 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -411.363109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.363109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.340712 (E_RNA) where: Base-Base interactions energy: -288.291 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.355 local terms energy: -123.694565 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -566.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641285 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -166.906 Base-Backbone interact. energy: 0.161 local terms energy: -185.438972 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -555.194740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102901 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.406 local terms energy: -168.975971 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -49.907 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -552.782965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.782965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617884 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.528 local terms energy: -170.996858 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -541.031112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681250 (E_RNA) where: Base-Base interactions energy: -374.754 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.059 local terms energy: -166.867899 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.181 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -517.065553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828004 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.025 local terms energy: -173.007821 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -514.012476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.012476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318594 (E_RNA) where: Base-Base interactions energy: -347.578 where: short stacking energy: -147.851 Base-Backbone interact. energy: 0.007 local terms energy: -167.747693 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -488.655887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.456543 (E_RNA) where: Base-Base interactions energy: -328.145 where: short stacking energy: -146.042 Base-Backbone interact. energy: 0.945 local terms energy: -162.256420 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -47.258 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -460.015387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.821622 (E_RNA) where: Base-Base interactions energy: -311.903 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.218 local terms energy: -148.700177 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.480 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -449.838997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.838997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.244570 (E_RNA) where: Base-Base interactions energy: -300.982 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.770 local terms energy: -148.492115 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -425.747849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.747849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.614033 (E_RNA) where: Base-Base interactions energy: -297.241 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.145 local terms energy: -129.228740 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -40.009 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: 401 Temperature: 0.900000 Total energy: -560.435077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103191 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.042 local terms energy: -185.013503 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -55.105 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -553.732046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272811 (E_RNA) where: Base-Base interactions energy: -365.698 where: short stacking energy: -164.228 Base-Backbone interact. energy: -1.372 local terms energy: -187.202941 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -542.113218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898553 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -163.615 Base-Backbone interact. energy: 1.120 local terms energy: -174.662460 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.646 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -533.992604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.284376 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.431 local terms energy: -174.795644 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -531.490783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277958 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.302 local terms energy: -164.944997 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -503.179295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707145 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.095 local terms energy: -162.342809 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -503.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188086 (E_RNA) where: Base-Base interactions energy: -327.364 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.604 local terms energy: -176.220120 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.005 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -446.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.268640 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.156 local terms energy: -138.369179 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -461.340047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.240779 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.499 local terms energy: -150.795294 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -429.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814299 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.430 local terms energy: -136.714401 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -40.563 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -572.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497655 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.486 local terms energy: -184.526094 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.344 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -558.895441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100695 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.783 local terms energy: -169.581803 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -561.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223731 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.019 local terms energy: -185.980327 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -537.068155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014358 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.913 local terms energy: -162.303044 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -47.631 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -524.784768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106191 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.788 local terms energy: -154.462972 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -520.892515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896983 (E_RNA) where: Base-Base interactions energy: -360.209 where: short stacking energy: -150.701 Base-Backbone interact. energy: -1.330 local terms energy: -160.357872 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -471.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.137762 (E_RNA) where: Base-Base interactions energy: -320.472 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.319 local terms energy: -152.346686 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -482.898185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.910205 (E_RNA) where: Base-Base interactions energy: -332.767 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.294 local terms energy: -152.849411 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -431.001210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.001210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.621984 (E_RNA) where: Base-Base interactions energy: -287.171 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.772 local terms energy: -144.678799 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -437.576210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474495 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.499 local terms energy: -150.487827 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -565.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750034 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.489 local terms energy: -180.561865 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -53.478 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -557.175845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818363 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.002 local terms energy: -177.648435 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -55.262 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -558.018176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403177 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -161.348 Base-Backbone interact. energy: 0.647 local terms energy: -177.072834 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -541.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039541 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.200 local terms energy: -170.587644 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -519.454127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621171 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.080 local terms energy: -162.269865 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -530.332920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.904635 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -154.498 Base-Backbone interact. energy: -1.267 local terms energy: -165.034646 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -505.467306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.343690 (E_RNA) where: Base-Base interactions energy: -350.552 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.015 local terms energy: -156.776091 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -448.520169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.520169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.805686 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.128 local terms energy: -135.136031 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -41.254 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -493.885641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.273809 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.596 local terms energy: -139.236229 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -44.181 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -449.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.570071 (E_RNA) where: Base-Base interactions energy: -305.703 where: short stacking energy: -123.376 Base-Backbone interact. energy: -1.501 local terms energy: -143.366505 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -568.260038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.418239 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -170.555 Base-Backbone interact. energy: 0.600 local terms energy: -185.494710 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -564.710771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648473 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.411 local terms energy: -184.450557 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 1.938 (S_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: 404 Temperature: 1.000000 Total energy: -556.014350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329191 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -155.657 Base-Backbone interact. energy: 0.029 local terms energy: -171.431853 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -530.216946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.858298 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.237 local terms energy: -175.857804 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -509.881308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875449 (E_RNA) where: Base-Base interactions energy: -335.659 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.111 local terms energy: -176.105622 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -513.355516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.998944 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.005 local terms energy: -171.412480 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 1.643 (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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -528.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.920247 (E_RNA) where: Base-Base interactions energy: -349.988 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.492 local terms energy: -179.440783 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -421.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.166584 (E_RNA) where: Base-Base interactions energy: -282.615 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.809 local terms energy: -138.743182 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -456.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675930 (E_RNA) where: Base-Base interactions energy: -308.835 where: short stacking energy: -127.961 Base-Backbone interact. energy: 0.025 local terms energy: -147.865766 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -482.773709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.773709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977379 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -145.796 Base-Backbone interact. energy: -2.419 local terms energy: -142.172835 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -569.706450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046378 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -163.823 Base-Backbone interact. energy: -1.554 local terms energy: -171.584947 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -576.391685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789619 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.305 local terms energy: -185.460519 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. 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: -549.498399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.133728 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.893 local terms energy: -169.578897 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 1.635 (S_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: 405 Temperature: 1.050000 Total energy: -531.737821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.265338 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.104 local terms energy: -167.827088 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -523.716260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037088 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.138 local terms energy: -152.270236 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -526.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847388 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.591 local terms energy: -164.492573 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.770 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -489.878182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489514 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.026 local terms energy: -150.331733 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 1.611 (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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -444.568275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.099798 (E_RNA) where: Base-Base interactions energy: -307.627 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.512 local terms energy: -138.960886 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -419.331214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942660 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.362 local terms energy: -147.606916 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -37.263 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.579118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641500 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.464 local terms energy: -146.646668 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -42.340 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -578.900932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707381 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.330 local terms energy: -191.444662 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -58.561 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -561.716705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335576 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.033 local terms energy: -176.424359 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -54.643 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -549.562557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467261 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.004 local terms energy: -182.067931 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -55.335 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -518.601134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.110415 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.866 local terms energy: -173.320249 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -46.511 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -548.913829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.793833 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.126 local terms energy: -164.939219 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -509.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274358 (E_RNA) where: Base-Base interactions energy: -352.534 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.536 local terms energy: -157.204017 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 1.191 (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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -506.641458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.641458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293086 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.421 local terms energy: -159.091626 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -50.906 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -412.599904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.440289 (E_RNA) where: Base-Base interactions energy: -291.917 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.717 local terms energy: -121.806424 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -468.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.401583 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.231 local terms energy: -150.724236 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -381.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743203 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -110.990 Base-Backbone interact. energy: 1.292 local terms energy: -129.144116 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 4.805 (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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -576.611617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732951 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -174.733 Base-Backbone interact. energy: 1.965 local terms energy: -189.477696 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -55.557 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -566.721739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460064 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.319 local terms energy: -190.449984 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -547.916500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564558 (E_RNA) where: Base-Base interactions energy: -370.601 where: short stacking energy: -163.038 Base-Backbone interact. energy: -1.408 local terms energy: -176.555576 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -52.935 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -552.691933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862561 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.528 local terms energy: -175.127607 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -505.415510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.415510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235512 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -143.898 Base-Backbone interact. energy: -1.360 local terms energy: -165.047310 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.055 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: 407 Temperature: 1.150000 Total energy: -519.340637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701156 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.003 local terms energy: -180.348633 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -509.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411138 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.403 local terms energy: -148.983372 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -470.202808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.202808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019475 (E_RNA) where: Base-Base interactions energy: -329.439 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.546 local terms energy: -142.034095 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.817 (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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -426.555011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.555011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.409189 (E_RNA) where: Base-Base interactions energy: -291.912 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.151 local terms energy: -135.346701 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -393.367397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.367397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038706 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -94.286 Base-Backbone interact. energy: -0.537 local terms energy: -135.573307 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -570.372570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674018 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.677 local terms energy: -180.251738 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -547.202073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131367 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.044 local terms energy: -179.501728 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -548.915087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293841 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -167.737 Base-Backbone interact. energy: -1.778 local terms energy: -174.023166 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -537.151350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.590635 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.198 local terms energy: -155.950895 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -515.233536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077294 (E_RNA) where: Base-Base interactions energy: -347.587 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.014 local terms energy: -168.475934 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.913 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -528.312319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860634 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -153.063 Base-Backbone interact. energy: 0.466 local terms energy: -169.306426 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -480.005305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.005305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607874 (E_RNA) where: Base-Base interactions energy: -335.630 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.081 local terms energy: -144.896335 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -44.041 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -494.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.969203 (E_RNA) where: Base-Base interactions energy: -344.354 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.084 local terms energy: -149.531682 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -414.826188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.826188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.701033 (E_RNA) where: Base-Base interactions energy: -274.454 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.606 local terms energy: -140.640914 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -420.449536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.449536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.162109 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.338 local terms energy: -123.378571 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 5.713 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -570.001757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287581 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -174.260 Base-Backbone interact. energy: 0.013 local terms energy: -184.900317 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -551.187803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042208 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -161.140 Base-Backbone interact. energy: -1.281 local terms energy: -174.191220 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -549.919266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449082 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.654 local terms energy: -177.521608 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -55.743 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -537.932685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073347 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.583 local terms energy: -172.281019 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -507.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843414 (E_RNA) where: Base-Base interactions energy: -348.407 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.740 local terms energy: -158.696567 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -487.717459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.717459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772520 (E_RNA) where: Base-Base interactions energy: -335.287 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.229 local terms energy: -153.256292 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -499.620819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975590 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -145.090 Base-Backbone interact. energy: 0.001 local terms energy: -159.013190 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -518.073978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636403 (E_RNA) where: Base-Base interactions energy: -354.925 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.197 local terms energy: -163.514722 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.794 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -443.364808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.364808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.273567 (E_RNA) where: Base-Base interactions energy: -304.031 where: short stacking energy: -131.577 Base-Backbone interact. energy: 0.029 local terms energy: -140.271283 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -421.973208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.973208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.961791 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.651 local terms energy: -122.551414 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -569.134473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677121 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -169.407 Base-Backbone interact. energy: -1.575 local terms energy: -190.155207 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -568.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743495 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.032 local terms energy: -177.763740 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -550.367039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091764 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.339 local terms energy: -177.808858 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -533.409414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000541 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.015 local terms energy: -176.424937 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.718 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -528.989017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.633783 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.490 local terms energy: -174.253038 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -471.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754702 (E_RNA) where: Base-Base interactions energy: -309.134 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.646 local terms energy: -162.974635 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 1.550 (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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -499.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278435 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.076 local terms energy: -165.770431 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -489.718976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.718976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268844 (E_RNA) where: Base-Base interactions energy: -328.940 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.114 local terms energy: -162.214887 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 1.550 (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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -455.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.633873 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.686 local terms energy: -147.357396 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.008 (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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -425.041689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.041689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722064 (E_RNA) where: Base-Base interactions energy: -297.922 where: short stacking energy: -116.870 Base-Backbone interact. energy: -0.151 local terms energy: -127.650026 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -567.626676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852417 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -168.131 Base-Backbone interact. energy: -1.193 local terms energy: -177.647085 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -568.864447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175640 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.640 local terms energy: -195.899357 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -537.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399982 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.250 local terms energy: -176.514184 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -529.824347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071649 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.086 local terms energy: -169.142069 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -46.287 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: 411 Temperature: 1.100000 Total energy: -526.512102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277365 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.512 local terms energy: -169.144422 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.961 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -507.686203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.686203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346490 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.950 local terms energy: -159.849597 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -463.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.105493 (E_RNA) where: Base-Base interactions energy: -307.002 where: short stacking energy: -121.562 Base-Backbone interact. energy: -1.570 local terms energy: -156.532870 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -491.019556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.019556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.371011 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.044 local terms energy: -167.676775 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -402.023240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.304567 (E_RNA) where: Base-Base interactions energy: -270.109 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.750 local terms energy: -135.445782 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -484.740151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065550 (E_RNA) where: Base-Base interactions energy: -317.808 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.046 local terms energy: -168.211634 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -571.497828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421760 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.981 local terms energy: -180.751868 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -552.872005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985806 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.040 local terms energy: -183.914110 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -546.492083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195920 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.651 local terms energy: -179.515452 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -526.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317826 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -154.479 Base-Backbone interact. energy: -1.115 local terms energy: -166.250595 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 1.949 (S_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: 412 Temperature: 1.100000 Total energy: -522.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.782306 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.194 local terms energy: -163.015883 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -518.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.174685 (E_RNA) where: Base-Base interactions energy: -354.871 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.115 local terms energy: -164.188770 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -471.162556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653961 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.763 local terms energy: -146.296236 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -488.212789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246375 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.418 local terms energy: -149.050556 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -458.249169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.249169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.709166 (E_RNA) where: Base-Base interactions energy: -319.979 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.200 local terms energy: -140.530065 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 2.460 (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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -430.716942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.716942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.650646 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.278 local terms energy: -149.181031 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -38.291 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -571.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664185 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.005 local terms energy: -188.736817 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -56.481 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -554.559061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697275 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.064 local terms energy: -176.361017 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -546.803458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187281 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.957 local terms energy: -179.300196 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -51.330 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -536.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465667 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.006 local terms energy: -173.364446 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -51.844 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -531.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783276 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -150.306 Base-Backbone interact. energy: 0.729 local terms energy: -173.983690 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -514.229164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.229164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.612642 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.906 local terms energy: -166.253073 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -449.393661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.393661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116614 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.081 local terms energy: -153.877018 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -499.234520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.234520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398858 (E_RNA) where: Base-Base interactions energy: -349.279 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.543 local terms energy: -150.576302 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.099 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -446.596617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.512952 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -131.479 Base-Backbone interact. energy: 0.573 local terms energy: -142.919632 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -411.733292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.733292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.216489 (E_RNA) where: Base-Base interactions energy: -276.662 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.025 local terms energy: -136.529843 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -565.140332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437760 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.587 local terms energy: -173.402817 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -554.666559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984907 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -158.169 Base-Backbone interact. energy: 1.282 local terms energy: -176.048910 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -543.083512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.083512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970471 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.344 local terms energy: -170.207048 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.887 (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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -537.220364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584084 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.163 local terms energy: -166.444093 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 1.364 (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: 414 Temperature: 1.100000 Total energy: -520.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061697 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -154.076 Base-Backbone interact. energy: 2.482 local terms energy: -168.009094 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.964 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -539.446216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.733958 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.301 local terms energy: -174.834257 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -503.886340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357192 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.016 local terms energy: -161.259398 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 1.471 (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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -474.941481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.121343 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.407 local terms energy: -138.149137 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 1.180 (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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -430.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.774434 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.878 local terms energy: -129.656662 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -42.394 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -416.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.215682 (E_RNA) where: Base-Base interactions energy: -283.186 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.657 local terms energy: -135.372372 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -567.088635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879478 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.111 local terms energy: -181.932578 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -54.352 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -564.659010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060043 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.012 local terms energy: -170.517277 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -548.546743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437951 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.382 local terms energy: -163.832626 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -541.926218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.733708 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -159.665 Base-Backbone interact. energy: -1.252 local terms energy: -179.454850 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -531.582938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216264 (E_RNA) where: Base-Base interactions energy: -356.303 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.729 local terms energy: -175.184571 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -516.835011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831935 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.111 local terms energy: -160.441088 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.991 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -493.268122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.268122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691057 (E_RNA) where: Base-Base interactions energy: -341.163 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.173 local terms energy: -155.354594 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -479.086313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.086313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515590 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -139.391 Base-Backbone interact. energy: -1.321 local terms energy: -150.659761 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -433.037163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.575006 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.218 local terms energy: -132.333172 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -398.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.203600 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -89.534 Base-Backbone interact. energy: 1.576 local terms energy: -143.302815 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -567.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999766 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.137 local terms energy: -184.853450 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -554.481092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157630 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.067 local terms energy: -172.398242 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -534.894516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568006 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.982 local terms energy: -173.825440 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -534.472314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.472314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.326441 (E_RNA) where: Base-Base interactions energy: -356.149 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.005 local terms energy: -179.172798 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -514.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.832477 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.026 local terms energy: -168.244271 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.802 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: 416 Temperature: 1.150000 Total energy: -520.497630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.735463 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.027 local terms energy: -158.987422 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -495.489899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.489899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037032 (E_RNA) where: Base-Base interactions energy: -342.816 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.035 local terms energy: -155.186179 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 2.547 (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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -478.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960409 (E_RNA) where: Base-Base interactions energy: -328.303 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.090 local terms energy: -150.568248 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -421.191496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.191496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.514848 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -114.984 Base-Backbone interact. energy: 0.109 local terms energy: -136.533415 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.323 (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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -422.466958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.466958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.773942 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -116.121 Base-Backbone interact. energy: 2.644 local terms energy: -147.440707 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 1.307 (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: 417 Temperature: 0.900000 Total energy: -566.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979277 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.751 local terms energy: -181.589882 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 2.270 (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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -562.633810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322141 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.327 local terms energy: -175.562136 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -551.021398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670250 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -157.741 Base-Backbone interact. energy: -1.122 local terms energy: -172.324545 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -529.672874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008312 (E_RNA) where: Base-Base interactions energy: -372.028 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.150 local terms energy: -157.829614 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -510.363785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.363785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.587368 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.005 local terms energy: -160.819466 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -521.754795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.754795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079001 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.377 local terms energy: -170.687919 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.247 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -482.204624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.204624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.443534 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.270 local terms energy: -150.117279 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -40.882 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -497.094952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961708 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.132 local terms energy: -149.737873 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -443.054547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251571 (E_RNA) where: Base-Base interactions energy: -312.358 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.563 local terms energy: -130.330735 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -454.576747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.576747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.065785 (E_RNA) where: Base-Base interactions energy: -312.494 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.131 local terms energy: -145.441288 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 3.489 (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: 418 Temperature: 0.900000 Total energy: -566.158658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873926 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.290 local terms energy: -183.526845 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -54.418 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -556.867975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787307 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.139 local terms energy: -182.453397 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.805 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -547.318560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092254 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -155.838 Base-Backbone interact. energy: -1.141 local terms energy: -167.593339 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -539.038576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473838 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.293 local terms energy: -173.509091 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -53.903 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -523.595430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843216 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.665 local terms energy: -164.979503 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -507.339516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.339516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.761804 (E_RNA) where: Base-Base interactions energy: -336.627 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.072 local terms energy: -173.063118 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -490.713302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483209 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.594 local terms energy: -151.068969 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -453.498881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.498881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.969075 (E_RNA) where: Base-Base interactions energy: -312.211 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.759 local terms energy: -141.998945 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -476.928478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821459 (E_RNA) where: Base-Base interactions energy: -324.475 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.105 local terms energy: -155.241891 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 2.893 (S_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: 418 Temperature: 1.350000 Total energy: -423.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.911463 (E_RNA) where: Base-Base interactions energy: -303.933 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.173 local terms energy: -122.805761 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -575.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649209 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.314 local terms energy: -183.817512 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -55.968 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -556.268555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960924 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.419 local terms energy: -170.635471 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -546.897024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.897024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649872 (E_RNA) where: Base-Base interactions energy: -364.541 where: short stacking energy: -156.753 Base-Backbone interact. energy: -1.841 local terms energy: -181.268644 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -531.082281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645648 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -160.420 Base-Backbone interact. energy: 2.105 local terms energy: -168.249146 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -503.198551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.993667 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.308 local terms energy: -160.600048 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -503.814374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506466 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.615 local terms energy: -163.154571 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -486.961396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802516 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -132.614 Base-Backbone interact. energy: 2.189 local terms energy: -154.460866 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -481.439210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640181 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.025 local terms energy: -148.858880 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -452.675285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103233 (E_RNA) where: Base-Base interactions energy: -304.066 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.010 local terms energy: -149.027117 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -44.712 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -367.514275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144500 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -99.444 Base-Backbone interact. energy: -1.613 local terms energy: -133.188779 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -566.023901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250572 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.787 local terms energy: -177.742831 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -568.563595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195315 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.235 local terms energy: -184.800162 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -566.077831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612731 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.092 local terms energy: -184.878928 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -544.061180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328578 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.307 local terms energy: -171.720614 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -516.660558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250699 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.088 local terms energy: -164.441847 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 2.590 (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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -501.845281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.524078 (E_RNA) where: Base-Base interactions energy: -353.376 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.701 local terms energy: -148.446666 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -492.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182249 (E_RNA) where: Base-Base interactions energy: -338.078 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.020 local terms energy: -155.083985 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -489.405372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.405372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560989 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.053 local terms energy: -158.222823 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -436.317977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.317977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399213 (E_RNA) where: Base-Base interactions energy: -308.344 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.782 local terms energy: -128.273091 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -413.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.783390 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -125.063 Base-Backbone interact. energy: -0.427 local terms energy: -126.450090 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -573.738262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546705 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.031 local terms energy: -186.572769 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -559.895305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671948 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.122 local terms energy: -179.691194 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -536.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905674 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.125 local terms energy: -168.938219 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -540.627430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998271 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.616 local terms energy: -180.056660 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -519.536525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336060 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.194 local terms energy: -170.564618 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -491.536850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.418778 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -147.136 Base-Backbone interact. energy: -2.077 local terms energy: -147.436658 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -486.641003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994035 (E_RNA) where: Base-Base interactions energy: -343.412 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.062 local terms energy: -145.519208 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -489.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789231 (E_RNA) where: Base-Base interactions energy: -331.169 where: short stacking energy: -130.781 Base-Backbone interact. energy: 0.494 local terms energy: -160.114591 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -442.977439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199356 (E_RNA) where: Base-Base interactions energy: -283.663 where: short stacking energy: -107.731 Base-Backbone interact. energy: 1.294 local terms energy: -162.829673 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -357.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746215 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -89.335 Base-Backbone interact. energy: 0.615 local terms energy: -129.506205 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -585.092041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825618 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.400 local terms energy: -187.367458 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -56.892 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -564.492919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.492919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878033 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.367 local terms energy: -196.238857 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -548.399775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522229 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.336 local terms energy: -173.243266 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -538.472454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534508 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.245 local terms energy: -176.528609 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.985 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -507.210443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.210443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185999 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.538 local terms energy: -160.485760 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -503.275769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.275769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324609 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.731 local terms energy: -162.862991 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 3.049 (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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -501.449338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.449338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.832815 (E_RNA) where: Base-Base interactions energy: -342.660 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.160 local terms energy: -162.013436 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -495.562965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939586 (E_RNA) where: Base-Base interactions energy: -343.419 where: short stacking energy: -148.443 Base-Backbone interact. energy: -1.343 local terms energy: -151.177143 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -47.931 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -455.502589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.502589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.228573 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.389 local terms energy: -138.814099 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -402.294050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.294050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.659027 (E_RNA) where: Base-Base interactions energy: -268.898 where: short stacking energy: -99.347 Base-Backbone interact. energy: 0.192 local terms energy: -133.953548 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -30.617 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -568.768228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.768228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.923586 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.002 local terms energy: -189.741626 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -550.389532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042444 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.106 local terms energy: -173.784757 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -545.925464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603160 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -161.781 Base-Backbone interact. energy: -1.169 local terms energy: -173.178299 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -537.841601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470926 (E_RNA) where: Base-Base interactions energy: -359.270 where: short stacking energy: -149.922 Base-Backbone interact. energy: -1.056 local terms energy: -178.145132 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -511.668048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.668048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222944 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.530 local terms energy: -149.936022 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -41.531 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -509.139843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.184006 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.025 local terms energy: -164.138254 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -497.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133597 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -138.492 Base-Backbone interact. energy: 0.500 local terms energy: -160.116745 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -501.031571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.031571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332953 (E_RNA) where: Base-Base interactions energy: -343.678 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.018 local terms energy: -158.636429 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -440.071709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.905395 (E_RNA) where: Base-Base interactions energy: -292.058 where: short stacking energy: -116.081 Base-Backbone interact. energy: -2.469 local terms energy: -148.378094 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.834 (S_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: 423 Temperature: 1.350000 Total energy: -432.130875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.130875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.455351 (E_RNA) where: Base-Base interactions energy: -302.039 where: short stacking energy: -116.667 Base-Backbone interact. energy: -1.380 local terms energy: -130.035530 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -25.116 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: 424 Temperature: 0.900000 Total energy: -578.591465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754524 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.485 local terms energy: -179.745736 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -577.540718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093117 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.011 local terms energy: -188.447517 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -549.075824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594843 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.058 local terms energy: -172.867190 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.158 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -539.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929347 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.475 local terms energy: -177.170329 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 1.394 (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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -519.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451241 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.337 local terms energy: -161.625471 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -480.788432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249527 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.395 local terms energy: -142.636533 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -503.528344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.528344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.358959 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.133 local terms energy: -148.604582 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -479.478805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130998 (E_RNA) where: Base-Base interactions energy: -323.559 where: short stacking energy: -137.435 Base-Backbone interact. energy: 0.974 local terms energy: -161.545915 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -425.671948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.671948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.157941 (E_RNA) where: Base-Base interactions energy: -299.774 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.409 local terms energy: -126.974897 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -38.005 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -465.778538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.778538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.633441 (E_RNA) where: Base-Base interactions energy: -305.394 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.417 local terms energy: -161.823048 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -580.453332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815458 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.080 local terms energy: -182.786987 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -553.145641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888909 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.210 local terms energy: -184.130260 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -560.796839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074317 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.154 local terms energy: -190.074497 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -531.041236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352128 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.029 local terms energy: -168.678299 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 2.311 (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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -520.846769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.846769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663482 (E_RNA) where: Base-Base interactions energy: -357.151 where: short stacking energy: -144.912 Base-Backbone interact. energy: 0.082 local terms energy: -164.593959 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -55.637 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -512.595705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127332 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.167 local terms energy: -168.585052 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -479.487267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583116 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -131.164 Base-Backbone interact. energy: 0.719 local terms energy: -162.859285 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -482.376211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.801430 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.045 local terms energy: -157.577702 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -405.441931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.441931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948606 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.355 local terms energy: -130.927777 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -478.465832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.312403 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.111 local terms energy: -152.508085 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -568.867801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860639 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -160.050 Base-Backbone interact. energy: -1.006 local terms energy: -187.042333 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -553.528644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008268 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.190 local terms energy: -175.233261 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -55.038 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -543.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296867 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.427 local terms energy: -169.814331 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -539.156384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.663284 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -162.109 Base-Backbone interact. energy: 0.244 local terms energy: -168.320497 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -538.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187495 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.025 local terms energy: -160.821722 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -516.849358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270265 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -150.620 Base-Backbone interact. energy: 1.723 local terms energy: -165.894317 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.276 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -505.559616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.045904 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.833 local terms energy: -160.553483 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.128 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -477.489634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.489634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.564589 (E_RNA) where: Base-Base interactions energy: -333.068 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.051 local terms energy: -145.445378 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -478.012067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893229 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.308 local terms energy: -152.684170 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -391.721563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949608 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.010 local terms energy: -123.733419 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 3.228 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -577.709639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464120 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -166.606 Base-Backbone interact. energy: 0.223 local terms energy: -190.414359 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -564.674290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941298 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.621 local terms energy: -181.147134 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -543.480523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692806 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.237 local terms energy: -178.981091 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -547.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285478 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -153.837 Base-Backbone interact. energy: 0.907 local terms energy: -170.451054 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -524.354597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.111394 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.787 local terms energy: -169.907997 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -522.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439795 (E_RNA) where: Base-Base interactions energy: -356.871 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.735 local terms energy: -165.833154 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -51.058 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -495.530597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.530597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.959078 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -139.476 Base-Backbone interact. energy: 0.760 local terms energy: -142.485670 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -444.088896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.088896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.837212 (E_RNA) where: Base-Base interactions energy: -292.881 where: short stacking energy: -116.825 Base-Backbone interact. energy: 0.581 local terms energy: -153.537393 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -486.661888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.661888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341988 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -135.744 Base-Backbone interact. energy: 0.084 local terms energy: -160.489269 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -42.887 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -422.353249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.353249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022249 (E_RNA) where: Base-Base interactions energy: -298.194 where: short stacking energy: -114.663 Base-Backbone interact. energy: 0.056 local terms energy: -125.883813 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 1.669 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -576.696044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083159 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -164.362 Base-Backbone interact. energy: 1.257 local terms energy: -191.121668 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -565.820235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.820235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154572 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.006 local terms energy: -175.323220 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -552.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778336 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.197 local terms energy: -177.571014 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -54.362 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -529.570040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285624 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -155.108 Base-Backbone interact. energy: 0.111 local terms energy: -165.903248 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -534.797127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818928 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.401 local terms energy: -165.738607 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.418 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -502.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907002 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.009 local terms energy: -148.482704 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -49.968 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -524.024198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979121 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.410 local terms energy: -170.181868 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -435.033532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.033532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.401088 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -116.792 Base-Backbone interact. energy: -1.104 local terms energy: -134.223387 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -485.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636594 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.145 local terms energy: -144.082562 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -419.679997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.679997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.532344 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.152 local terms energy: -127.510831 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -33.810 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.071811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426972 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.656 local terms energy: -190.804762 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -558.432013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308043 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -165.034 Base-Backbone interact. energy: -1.352 local terms energy: -173.748623 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -56.924 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -555.998304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310846 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.046 local terms energy: -169.674379 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -542.871322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687904 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.003 local terms energy: -173.805351 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.806 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -528.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897243 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.591 local terms energy: -160.712119 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -511.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.011043 (E_RNA) where: Base-Base interactions energy: -344.313 where: short stacking energy: -147.198 Base-Backbone interact. energy: -1.842 local terms energy: -166.856406 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -502.628843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.628843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.866072 (E_RNA) where: Base-Base interactions energy: -348.420 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.130 local terms energy: -155.315447 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -510.522934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158683 (E_RNA) where: Base-Base interactions energy: -340.621 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.443 local terms energy: -170.094632 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -458.162797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.388120 (E_RNA) where: Base-Base interactions energy: -307.926 where: short stacking energy: -122.977 Base-Backbone interact. energy: 0.065 local terms energy: -150.527352 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -410.197030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.197030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.177759 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.592 local terms energy: -135.900111 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -580.261748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.556274 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.507 local terms energy: -181.216642 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -559.319526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318296 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.037 local terms energy: -181.411553 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -548.982885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193424 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.206 local terms energy: -173.029150 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -552.396489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968500 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -174.157 Base-Backbone interact. energy: 0.934 local terms energy: -166.030901 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -541.371426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993365 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -152.812 Base-Backbone interact. energy: 0.203 local terms energy: -173.808269 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -514.259025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.259025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517106 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.126 local terms energy: -164.212316 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -492.045400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.045400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.685473 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.378 local terms energy: -157.464141 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -40.130 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -494.212890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.212890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.060259 (E_RNA) where: Base-Base interactions energy: -335.295 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.126 local terms energy: -161.639645 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -470.701017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821995 (E_RNA) where: Base-Base interactions energy: -312.677 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.933 local terms energy: -159.211552 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 2.121 (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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -413.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.235914 (E_RNA) where: Base-Base interactions energy: -285.733 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.101 local terms energy: -128.402337 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -582.278666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.113463 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -173.806 Base-Backbone interact. energy: -1.026 local terms energy: -192.118025 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -560.755892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450568 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -170.393 Base-Backbone interact. energy: 0.151 local terms energy: -173.909624 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -54.538 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -546.021772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739185 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.474 local terms energy: -176.492747 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -523.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014572 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.132 local terms energy: -171.411098 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.303 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -533.755590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450998 (E_RNA) where: Base-Base interactions energy: -360.262 where: short stacking energy: -160.781 Base-Backbone interact. energy: -1.401 local terms energy: -173.787660 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -57.206 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -508.481001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.481001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124621 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -151.680 Base-Backbone interact. energy: 0.099 local terms energy: -155.477187 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -509.257438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383036 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.051 local terms energy: -154.216890 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -466.143541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441781 (E_RNA) where: Base-Base interactions energy: -335.656 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.075 local terms energy: -130.710771 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -37.575 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -471.516581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.213837 (E_RNA) where: Base-Base interactions energy: -323.801 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.247 local terms energy: -148.166291 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -412.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846711 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.869 local terms energy: -139.913026 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -584.828269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296751 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -181.122 Base-Backbone interact. energy: 0.907 local terms energy: -195.468537 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -573.331207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538487 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.243 local terms energy: -184.215952 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -54.439 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -540.383925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.934568 (E_RNA) where: Base-Base interactions energy: -360.348 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.002 local terms energy: -180.583942 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -549.505572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416901 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -153.493 Base-Backbone interact. energy: 0.294 local terms energy: -182.532775 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -524.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685115 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.882 local terms energy: -174.590000 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -525.325634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.325634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527097 (E_RNA) where: Base-Base interactions energy: -356.613 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.635 local terms energy: -168.278379 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -502.390068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270390 (E_RNA) where: Base-Base interactions energy: -343.758 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.230 local terms energy: -160.283296 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -450.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.841769 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.886 local terms energy: -135.673729 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -491.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.071710 (E_RNA) where: Base-Base interactions energy: -340.895 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.744 local terms energy: -151.432174 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 1.133 (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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -484.679804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.679804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.107221 (E_RNA) where: Base-Base interactions energy: -334.813 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.273 local terms energy: -151.021367 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 1.427 (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: 433 Temperature: 0.900000 Total energy: -576.583949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442277 (E_RNA) where: Base-Base interactions energy: -394.336 where: short stacking energy: -173.911 Base-Backbone interact. energy: -1.365 local terms energy: -181.740949 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -54.144 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -562.127452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823055 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.007 local terms energy: -178.425447 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -547.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305758 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.112 local terms energy: -170.144566 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -534.648319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.431711 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -170.394 Base-Backbone interact. energy: 0.671 local terms energy: -166.064284 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -52.852 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -542.929583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410973 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.606 local terms energy: -175.270253 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 1.481 (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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -508.548547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.548547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645541 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -151.117 Base-Backbone interact. energy: -1.054 local terms energy: -163.972311 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -497.531114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749772 (E_RNA) where: Base-Base interactions energy: -339.053 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.135 local terms energy: -159.561970 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -501.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.190403 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.191 local terms energy: -157.849905 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -474.385616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.385616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279730 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.170 local terms energy: -154.094617 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 1.894 (S_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: 433 Temperature: 1.350000 Total energy: -453.944185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.492901 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -124.748 Base-Backbone interact. energy: 1.367 local terms energy: -134.578575 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -563.674045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149981 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.093 local terms energy: -174.524649 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.219 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -559.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554537 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.523 local terms energy: -164.648673 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -51.207 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -559.106111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682817 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.360 local terms energy: -184.845281 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -546.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634525 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.982 local terms energy: -177.769534 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -535.070285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211237 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.649 local terms energy: -162.819987 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -517.626069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.626069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437190 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.184 local terms energy: -158.347495 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -502.029077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.431685 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -139.827 Base-Backbone interact. energy: -2.033 local terms energy: -145.529623 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -492.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.751711 (E_RNA) where: Base-Base interactions energy: -349.409 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.436 local terms energy: -144.906739 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -490.573378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621662 (E_RNA) where: Base-Base interactions energy: -350.524 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.813 local terms energy: -140.285372 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -487.787674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775793 (E_RNA) where: Base-Base interactions energy: -341.525 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.249 local terms energy: -147.002432 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.002 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -576.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202635 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.683 local terms energy: -186.304161 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -558.869136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366526 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.023 local terms energy: -172.681223 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -542.922748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445896 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.187 local terms energy: -172.350867 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -527.452757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852900 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -150.405 Base-Backbone interact. energy: -1.449 local terms energy: -169.885651 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -536.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347172 (E_RNA) where: Base-Base interactions energy: -352.758 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.702 local terms energy: -183.887591 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -54.927 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -505.948438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.948438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.455137 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.030 local terms energy: -159.572363 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -508.996209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.996209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.756375 (E_RNA) where: Base-Base interactions energy: -344.809 where: short stacking energy: -143.254 Base-Backbone interact. energy: 0.392 local terms energy: -165.339482 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -478.293683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.293683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199223 (E_RNA) where: Base-Base interactions energy: -325.077 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.011 local terms energy: -154.111083 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -475.141228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308729 (E_RNA) where: Base-Base interactions energy: -333.584 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.038 local terms energy: -142.686914 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 1.168 (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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -454.058706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.058706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.791949 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -123.037 Base-Backbone interact. energy: 1.518 local terms energy: -156.478861 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -566.705088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461112 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.696 local terms energy: -183.786882 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -566.773842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292362 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -171.752 Base-Backbone interact. energy: 0.062 local terms energy: -177.829757 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -566.372436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048635 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.382 local terms energy: -173.725251 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -54.289 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -519.282956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418978 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -147.207 Base-Backbone interact. energy: 2.684 local terms energy: -158.551872 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -532.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373913 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.052 local terms energy: -160.206893 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -500.450486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408957 (E_RNA) where: Base-Base interactions energy: -343.402 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.719 local terms energy: -158.288134 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 1.958 (S_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: 436 Temperature: 1.200000 Total energy: -511.426709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978219 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.473 local terms energy: -168.772246 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -458.929497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785715 (E_RNA) where: Base-Base interactions energy: -314.470 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.971 local terms energy: -144.344499 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.940 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -473.361948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.361948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.473586 (E_RNA) where: Base-Base interactions energy: -322.130 where: short stacking energy: -129.468 Base-Backbone interact. energy: 1.455 local terms energy: -153.799391 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -45.111 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -444.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263439 (E_RNA) where: Base-Base interactions energy: -289.105 where: short stacking energy: -112.603 Base-Backbone interact. energy: -1.230 local terms energy: -154.928810 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -37.495 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -572.782390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428314 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.576 local terms energy: -185.550635 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -568.420775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730162 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.006 local terms energy: -184.398539 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -53.903 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -556.696573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871150 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.346 local terms energy: -182.349096 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.979 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -540.205287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828303 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.012 local terms energy: -149.761392 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -505.974670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.680453 (E_RNA) where: Base-Base interactions energy: -344.131 where: short stacking energy: -138.993 Base-Backbone interact. energy: 0.250 local terms energy: -164.799733 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -490.606310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235369 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.452 local terms energy: -147.915353 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -41.879 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -478.457753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.457753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915977 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -136.826 Base-Backbone interact. energy: 1.827 local terms energy: -137.109954 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.023 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: 437 Temperature: 1.250000 Total energy: -484.732422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024848 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -135.501 Base-Backbone interact. energy: 0.195 local terms energy: -158.209560 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -441.496428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.496428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531200 (E_RNA) where: Base-Base interactions energy: -307.080 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.622 local terms energy: -134.829123 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -434.940394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.940394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.266878 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -123.246 Base-Backbone interact. energy: 0.065 local terms energy: -133.286490 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.935 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -572.582386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700140 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -172.731 Base-Backbone interact. energy: -1.467 local terms energy: -185.902800 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -55.865 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -566.426519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973610 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.161 local terms energy: -177.335565 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -55.584 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -542.217316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404169 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.136 local terms energy: -163.115564 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.969 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -536.318287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525730 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.143 local terms energy: -160.122977 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.435 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -511.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616271 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.481 local terms energy: -162.344243 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -479.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.942535 (E_RNA) where: Base-Base interactions energy: -328.125 where: short stacking energy: -129.059 Base-Backbone interact. energy: 0.650 local terms energy: -154.468033 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -515.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627803 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -152.246 Base-Backbone interact. energy: 0.245 local terms energy: -160.843413 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.596 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -474.293609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.293609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726005 (E_RNA) where: Base-Base interactions energy: -336.416 where: short stacking energy: -135.066 Base-Backbone interact. energy: 0.395 local terms energy: -138.705295 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -41.885 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -453.313986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.313986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.772899 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.039 local terms energy: -137.773062 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.336 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -386.517686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113536 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.329 local terms energy: -120.961922 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -576.305762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755544 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.327 local terms energy: -188.406192 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -575.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452136 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.308 local terms energy: -192.632082 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -551.487725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897701 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.068 local terms energy: -177.423193 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -515.880187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.880187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891065 (E_RNA) where: Base-Base interactions energy: -357.784 where: short stacking energy: -144.972 Base-Backbone interact. energy: 1.032 local terms energy: -162.138683 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -534.208610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528035 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.352 local terms energy: -161.849775 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -517.970519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128733 (E_RNA) where: Base-Base interactions energy: -355.292 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.742 local terms energy: -162.094213 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -461.899622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.899622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.325131 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -136.628 Base-Backbone interact. energy: 0.539 local terms energy: -159.111020 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.426 (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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -473.333445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517747 (E_RNA) where: Base-Base interactions energy: -332.302 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.355 local terms energy: -141.860657 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -441.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601229 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -113.003 Base-Backbone interact. energy: 0.891 local terms energy: -143.323434 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.398 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -392.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.089364 (E_RNA) where: Base-Base interactions energy: -261.801 where: short stacking energy: -103.930 Base-Backbone interact. energy: -1.565 local terms energy: -130.723126 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -578.348740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257658 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.006 local terms energy: -191.513292 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -560.361306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084594 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.077 local terms energy: -171.761102 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -52.320 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -527.262260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.591068 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.357 local terms energy: -168.136927 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -534.409231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871869 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.382 local terms energy: -171.744064 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.495329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.495329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307947 (E_RNA) where: Base-Base interactions energy: -370.434 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.160 local terms energy: -169.714395 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -53.067 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -520.215014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896881 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -150.838 Base-Backbone interact. energy: 0.125 local terms energy: -165.443338 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -484.718348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.082078 (E_RNA) where: Base-Base interactions energy: -334.668 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.132 local terms energy: -152.282208 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 2.364 (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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -432.307208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.302652 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -120.172 Base-Backbone interact. energy: -0.375 local terms energy: -141.909611 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -455.589360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.589360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.032588 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -137.902 Base-Backbone interact. energy: -1.143 local terms energy: -141.591708 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -391.717839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.160208 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -97.346 Base-Backbone interact. energy: 0.410 local terms energy: -143.060567 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -572.079973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040867 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -171.948 Base-Backbone interact. energy: 0.641 local terms energy: -178.142560 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -520.770954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.770954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419010 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -153.675 Base-Backbone interact. energy: 0.122 local terms energy: -168.064688 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -559.195353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.195353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293180 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.348 local terms energy: -183.550249 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -551.733961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716554 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.098 local terms energy: -181.054201 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -52.433 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: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -531.241140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399377 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.999 local terms energy: -172.061569 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -532.374868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965727 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.032 local terms energy: -170.634151 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -495.567285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448051 (E_RNA) where: Base-Base interactions energy: -330.690 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.483 local terms energy: -166.275096 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -460.373866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175117 (E_RNA) where: Base-Base interactions energy: -308.443 where: short stacking energy: -123.255 Base-Backbone interact. energy: -1.616 local terms energy: -152.116568 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -434.860580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.717730 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.734 local terms energy: -120.580036 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -385.240294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673332 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.903 local terms energy: -125.098358 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -572.758361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155792 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.683 local terms energy: -189.196868 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -534.009459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480739 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.482 local terms energy: -172.847159 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -546.542333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242138 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -161.410 Base-Backbone interact. energy: 1.320 local terms energy: -172.979493 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -545.173507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106273 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -158.614 Base-Backbone interact. energy: 0.701 local terms energy: -171.499572 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -491.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448296 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.096 local terms energy: -165.754239 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -527.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285782 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.254 local terms energy: -166.227260 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -491.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483984 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -129.053 Base-Backbone interact. energy: 0.119 local terms energy: -160.872115 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.908 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -495.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.895714 (E_RNA) where: Base-Base interactions energy: -342.962 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.010 local terms energy: -152.923533 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.460 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -420.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585702 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -120.854 Base-Backbone interact. energy: 2.551 local terms energy: -127.895598 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -31.735 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -414.656433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.656433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203099 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.493 local terms energy: -137.420707 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -577.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770340 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.100 local terms energy: -173.688910 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -544.916915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095321 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.190 local terms energy: -172.894932 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -526.689547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742170 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.098 local terms energy: -164.663309 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 5.053 (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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -524.844096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.844096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792932 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.132 local terms energy: -172.505824 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -530.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818245 (E_RNA) where: Base-Base interactions energy: -348.684 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.107 local terms energy: -182.027001 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -523.868106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284558 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.594 local terms energy: -163.212498 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -52.605 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -479.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.895709 (E_RNA) where: Base-Base interactions energy: -341.004 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.185 local terms energy: -138.707054 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -467.090388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.090388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.047085 (E_RNA) where: Base-Base interactions energy: -316.946 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.054 local terms energy: -151.047767 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -425.086924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.086924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.951675 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -99.584 Base-Backbone interact. energy: 0.344 local terms energy: -145.493625 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -394.049119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.652274 (E_RNA) where: Base-Base interactions energy: -278.078 where: short stacking energy: -111.395 Base-Backbone interact. energy: 2.146 local terms energy: -119.720363 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -577.812243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740144 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.723 local terms energy: -178.471101 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -541.967861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.967861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.629180 (E_RNA) where: Base-Base interactions energy: -362.141 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.047 local terms energy: -180.440930 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -47.178 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -545.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643642 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -160.207 Base-Backbone interact. energy: -1.004 local terms energy: -180.185557 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -514.431429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.176154 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.218 local terms energy: -158.119542 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -516.808335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.754293 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.396 local terms energy: -161.473115 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -499.330890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937168 (E_RNA) where: Base-Base interactions energy: -337.355 where: short stacking energy: -144.101 Base-Backbone interact. energy: -2.400 local terms energy: -160.181890 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -462.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615470 (E_RNA) where: Base-Base interactions energy: -319.482 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.387 local terms energy: -144.745730 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -476.098171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.098171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841046 (E_RNA) where: Base-Base interactions energy: -324.513 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.091 local terms energy: -152.237817 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -419.489035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.489035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.553003 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.165 local terms energy: -128.711172 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -410.886249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.886249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484138 (E_RNA) where: Base-Base interactions energy: -288.617 where: short stacking energy: -108.968 Base-Backbone interact. energy: 1.882 local terms energy: -125.748635 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.598 (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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -583.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248877 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.437 local terms energy: -182.874512 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -551.995417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020987 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.729 local terms energy: -176.572566 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -534.527122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685452 (E_RNA) where: Base-Base interactions energy: -360.244 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.253 local terms energy: -175.188828 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -543.283323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681856 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.302 local terms energy: -178.328106 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -56.700 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: 445 Temperature: 1.100000 Total energy: -511.752836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381759 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.175 local terms energy: -155.845317 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 5.629 (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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -512.462109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.462109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021243 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.007 local terms energy: -162.735363 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.702 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: 445 Temperature: 1.200000 Total energy: -477.970263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.168740 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -121.797 Base-Backbone interact. energy: -1.124 local terms energy: -140.978278 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -455.533972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.533972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.337744 (E_RNA) where: Base-Base interactions energy: -317.157 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.046 local terms energy: -140.135222 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 1.804 (S_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: 445 Temperature: 1.300000 Total energy: -461.881210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.881210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554442 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.113 local terms energy: -161.391951 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.673 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -443.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.654403 (E_RNA) where: Base-Base interactions energy: -301.340 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.164 local terms energy: -146.150025 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -578.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418892 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.011 local terms energy: -186.076665 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -558.464042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217596 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.421 local terms energy: -174.999229 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -555.205768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846294 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.013 local terms energy: -181.460684 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -55.980 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -532.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767877 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.051 local terms energy: -156.797465 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -510.110933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.198221 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.539 local terms energy: -160.052327 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 4.087 (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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -507.669496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.669496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809796 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -152.901 Base-Backbone interact. energy: 0.165 local terms energy: -159.952223 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -475.390574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.390574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457355 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.206 local terms energy: -154.039635 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -439.946615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.403448 (E_RNA) where: Base-Base interactions energy: -299.343 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.369 local terms energy: -140.691491 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -28.180 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -463.329430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.329430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761383 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -140.175 Base-Backbone interact. energy: 0.046 local terms energy: -146.150339 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 1.432 (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: 446 Temperature: 1.350000 Total energy: -463.223338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.891233 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.859 local terms energy: -121.481859 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -581.475027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778349 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.199 local terms energy: -181.037396 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.232 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -573.826565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165278 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.285 local terms energy: -183.271885 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -550.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716305 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.011 local terms energy: -175.561696 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -533.256245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126670 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.416 local terms energy: -167.663313 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -513.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621661 (E_RNA) where: Base-Base interactions energy: -351.296 where: short stacking energy: -143.731 Base-Backbone interact. energy: 0.959 local terms energy: -167.285237 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -513.333784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.874997 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -144.769 Base-Backbone interact. energy: 0.131 local terms energy: -164.311451 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.567 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -472.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.114998 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.932 local terms energy: -146.268406 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.742 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -437.517953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.517953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.633008 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.588 local terms energy: -136.636890 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -416.417904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131978 (E_RNA) where: Base-Base interactions energy: -280.396 where: short stacking energy: -116.029 Base-Backbone interact. energy: -1.371 local terms energy: -136.364702 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -456.341712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357950 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.238 local terms energy: -141.273536 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -564.729850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115904 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -164.617 Base-Backbone interact. energy: -1.374 local terms energy: -185.976026 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -57.727 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -559.726695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817666 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -170.862 Base-Backbone interact. energy: 0.695 local terms energy: -173.492448 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -547.445893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569036 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.136 local terms energy: -175.415617 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -531.192235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140094 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.871 local terms energy: -166.084055 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -528.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597535 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.305 local terms energy: -164.351416 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -505.952623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413158 (E_RNA) where: Base-Base interactions energy: -348.612 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.559 local terms energy: -162.242182 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -487.404214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.154368 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.008 local terms energy: -169.261253 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -477.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731226 (E_RNA) where: Base-Base interactions energy: -339.236 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.287 local terms energy: -140.781833 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 1.739 (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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -478.172384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356981 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.804 local terms energy: -160.515447 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 1.185 (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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -426.829759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.829759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.389118 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -115.135 Base-Backbone interact. energy: 0.010 local terms energy: -135.848202 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -567.691441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375116 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.541 local terms energy: -177.761579 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -563.238183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866332 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.493 local terms energy: -180.715694 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -536.721926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898859 (E_RNA) where: Base-Base interactions energy: -369.657 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.014 local terms energy: -169.227844 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 2.177 (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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -535.582714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409305 (E_RNA) where: Base-Base interactions energy: -366.749 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.026 local terms energy: -169.633790 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -535.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904678 (E_RNA) where: Base-Base interactions energy: -348.623 where: short stacking energy: -156.335 Base-Backbone interact. energy: -1.010 local terms energy: -188.272005 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 2.536 (S_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: 449 Temperature: 1.150000 Total energy: -504.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.164589 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.007 local terms energy: -159.109976 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -507.249295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.249295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.873840 (E_RNA) where: Base-Base interactions energy: -357.925 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.453 local terms energy: -151.495224 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -497.456309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655162 (E_RNA) where: Base-Base interactions energy: -349.144 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.297 local terms energy: -149.214172 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -493.031102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617225 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.022 local terms energy: -165.577053 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -416.350042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.350042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.863340 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -115.034 Base-Backbone interact. energy: 0.163 local terms energy: -123.312656 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.513 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -586.236504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846878 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -169.647 Base-Backbone interact. energy: -1.543 local terms energy: -190.311822 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -56.959 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -573.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539904 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.497 local terms energy: -183.059907 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -56.111 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: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -557.149814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771437 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.021 local terms energy: -186.315531 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -54.755 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -537.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551948 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.544 local terms energy: -178.473452 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -527.717115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.662919 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -167.579 Base-Backbone interact. energy: 3.495 local terms energy: -166.745321 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -523.330063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.330063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493822 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -152.585 Base-Backbone interact. energy: 0.944 local terms energy: -160.874621 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -48.358 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -493.109692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455386 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -138.610 Base-Backbone interact. energy: 0.772 local terms energy: -153.256933 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 3.346 (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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -503.505681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.505681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.560547 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.339 local terms energy: -162.236117 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -463.044515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314030 (E_RNA) where: Base-Base interactions energy: -318.001 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.866 local terms energy: -146.446960 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 2.270 (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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -399.649173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.649173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.049381 (E_RNA) where: Base-Base interactions energy: -276.379 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.053 local terms energy: -131.618147 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -585.092413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241616 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -173.772 Base-Backbone interact. energy: -1.417 local terms energy: -188.497688 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -559.285821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346998 (E_RNA) where: Base-Base interactions energy: -372.420 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.478 local terms energy: -187.449341 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -563.052583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670491 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.438 local terms energy: -185.972944 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.985 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -531.124287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.124287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135035 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -166.781 Base-Backbone interact. energy: 3.695 local terms energy: -167.872966 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 5.011 (S_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: 451 Temperature: 1.100000 Total energy: -504.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555008 (E_RNA) where: Base-Base interactions energy: -338.095 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.194 local terms energy: -167.266020 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -508.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173375 (E_RNA) where: Base-Base interactions energy: -342.678 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.003 local terms energy: -169.492518 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -506.622323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.893953 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -140.963 Base-Backbone interact. energy: -1.457 local terms energy: -164.541448 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 4.272 (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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -513.047596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856875 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -153.668 Base-Backbone interact. energy: 0.207 local terms energy: -154.903464 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -477.518256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.518256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714360 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -135.056 Base-Backbone interact. energy: 0.485 local terms energy: -143.620585 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -366.287017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783868 (E_RNA) where: Base-Base interactions energy: -243.521 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.867 local terms energy: -128.396060 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -568.721023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.721023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092437 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.707 local terms energy: -175.999323 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -52.046 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -582.129268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.129268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733072 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -164.624 Base-Backbone interact. energy: -1.473 local terms energy: -188.195929 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -554.976931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818876 (E_RNA) where: Base-Base interactions energy: -386.344 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.076 local terms energy: -169.398484 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -526.994852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695566 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.314 local terms energy: -166.524048 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -506.960835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.960835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.243890 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.939 local terms energy: -159.663241 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -513.219189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303096 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.659 local terms energy: -167.089902 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 5.084 (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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -489.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970023 (E_RNA) where: Base-Base interactions energy: -335.483 where: short stacking energy: -134.164 Base-Backbone interact. energy: 0.221 local terms energy: -155.708507 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -482.422235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.422235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.380608 (E_RNA) where: Base-Base interactions energy: -330.570 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.103 local terms energy: -152.707514 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -466.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841268 (E_RNA) where: Base-Base interactions energy: -319.904 where: short stacking energy: -134.878 Base-Backbone interact. energy: 0.259 local terms energy: -147.196383 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -368.648328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.645553 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.252 local terms energy: -137.677213 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -563.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480749 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.178 local terms energy: -175.686276 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.835 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -561.889114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949590 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -165.598 Base-Backbone interact. energy: 0.084 local terms energy: -187.356709 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -55.965 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -548.651480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987332 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.091 local terms energy: -181.822696 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -526.727591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315955 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.094 local terms energy: -157.902218 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -509.766687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.766687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677117 (E_RNA) where: Base-Base interactions energy: -353.581 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.622 local terms energy: -160.473997 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -520.166531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622567 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.021 local terms energy: -178.544428 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -514.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545858 (E_RNA) where: Base-Base interactions energy: -358.939 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.545 local terms energy: -157.062472 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -487.491805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581439 (E_RNA) where: Base-Base interactions energy: -329.015 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.220 local terms energy: -159.346542 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -414.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.685511 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.408 local terms energy: -146.235611 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 5.173 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -389.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590217 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.255 local terms energy: -145.771676 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 3.464 (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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -571.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.344924 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.580 local terms energy: -188.419638 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -56.116 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -566.895696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042938 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.081 local terms energy: -190.045426 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -549.227695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843752 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -155.629 Base-Backbone interact. energy: 1.205 local terms energy: -174.354214 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -524.660591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.325942 (E_RNA) where: Base-Base interactions energy: -357.693 where: short stacking energy: -145.898 Base-Backbone interact. energy: -1.597 local terms energy: -166.035741 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -527.425580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.425580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733634 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.303 local terms energy: -172.868629 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -519.492785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913396 (E_RNA) where: Base-Base interactions energy: -363.863 where: short stacking energy: -149.422 Base-Backbone interact. energy: 0.434 local terms energy: -157.484170 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 1.421 (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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -507.564803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.464149 (E_RNA) where: Base-Base interactions energy: -344.897 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.553 local terms energy: -163.014567 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -504.841339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193124 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.003 local terms energy: -157.129243 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -464.915245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.915245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.335657 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.363 local terms energy: -143.591165 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -396.895920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.236371 (E_RNA) where: Base-Base interactions energy: -280.076 where: short stacking energy: -107.722 Base-Backbone interact. energy: 1.052 local terms energy: -121.211652 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 3.340 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -557.831269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.831269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239295 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.744 local terms energy: -174.518996 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -571.266564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872103 (E_RNA) where: Base-Base interactions energy: -390.371 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.772 local terms energy: -180.728644 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -540.871782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702542 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.284 local terms energy: -179.394415 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -524.344803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184018 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -142.838 Base-Backbone interact. energy: 0.301 local terms energy: -158.924824 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -525.056297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553604 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -150.283 Base-Backbone interact. energy: -1.851 local terms energy: -157.603420 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -509.140376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.140376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465524 (E_RNA) where: Base-Base interactions energy: -348.841 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.040 local terms energy: -162.584657 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 2.325 (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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -496.791974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524566 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.101 local terms energy: -151.590495 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -480.016897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661824 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -121.753 Base-Backbone interact. energy: 0.127 local terms energy: -153.815432 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -38.117 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -444.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.375420 (E_RNA) where: Base-Base interactions energy: -300.041 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.272 local terms energy: -146.062684 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -374.936445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.936445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001369 (E_RNA) where: Base-Base interactions energy: -247.473 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.717 local terms energy: -131.812131 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -575.548869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002473 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.732 local terms energy: -191.486382 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -562.783991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234765 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.122 local terms energy: -185.028978 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -541.237305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.474767 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.608 local terms energy: -180.963003 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -543.477253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706096 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.084 local terms energy: -167.036061 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -538.304044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.304044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319341 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.744 local terms energy: -179.365404 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -500.148337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097214 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.041 local terms energy: -156.265178 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 3.949 (S_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: 456 Temperature: 1.200000 Total energy: -512.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602299 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.177 local terms energy: -157.241154 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -482.690005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.690005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129504 (E_RNA) where: Base-Base interactions energy: -337.666 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.264 local terms energy: -145.200091 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.528 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -435.859742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955380 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.382 local terms energy: -140.927495 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -372.028081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.028081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782453 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.660 local terms energy: -133.629178 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -572.700309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073841 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.849 local terms energy: -185.054814 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -570.779122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408566 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.082 local terms energy: -178.918396 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -45.623 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -554.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.352650 (E_RNA) where: Base-Base interactions energy: -355.153 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.773 local terms energy: -200.971887 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -534.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.555699 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -166.013 Base-Backbone interact. energy: -1.560 local terms energy: -156.569126 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -55.038 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -539.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800246 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -157.281 Base-Backbone interact. energy: 1.076 local terms energy: -180.849004 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -511.415982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.499548 (E_RNA) where: Base-Base interactions energy: -352.173 where: short stacking energy: -151.724 Base-Backbone interact. energy: 0.197 local terms energy: -160.523192 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.420 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -504.795391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647859 (E_RNA) where: Base-Base interactions energy: -347.279 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.038 local terms energy: -158.330922 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -51.514 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -442.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.768756 (E_RNA) where: Base-Base interactions energy: -309.637 where: short stacking energy: -125.337 Base-Backbone interact. energy: 0.458 local terms energy: -135.589172 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -427.074836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.074836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.735010 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -120.641 Base-Backbone interact. energy: -1.316 local terms energy: -137.871441 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -398.814560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.814560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.619229 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -105.945 Base-Backbone interact. energy: -1.077 local terms energy: -125.570634 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 4.805 (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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -564.783546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959363 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.072 local terms energy: -179.238481 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -561.946776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737596 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.042 local terms energy: -181.873977 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -552.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506164 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.914 local terms energy: -177.123705 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -537.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578424 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.735 local terms energy: -183.301404 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -522.719921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565675 (E_RNA) where: Base-Base interactions energy: -354.139 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.134 local terms energy: -169.292246 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -521.200927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911240 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.037 local terms energy: -160.075643 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -486.059757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518933 (E_RNA) where: Base-Base interactions energy: -327.407 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.319 local terms energy: -159.792792 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -479.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.241385 (E_RNA) where: Base-Base interactions energy: -331.022 where: short stacking energy: -148.961 Base-Backbone interact. energy: -1.107 local terms energy: -150.113087 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 2.750 (S_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: 458 Temperature: 1.300000 Total energy: -423.612506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.612506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.179873 (E_RNA) where: Base-Base interactions energy: -286.118 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.410 local terms energy: -137.652011 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -35.589 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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -424.801488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.801488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.629224 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.585 local terms energy: -134.460741 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -569.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901863 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.345 local terms energy: -175.355897 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -569.490929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708453 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.783 local terms energy: -178.611251 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 2.218 (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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -543.218455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254942 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.053 local terms energy: -183.287392 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.403 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -532.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503493 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.677 local terms energy: -172.308305 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -527.631847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036931 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -141.084 Base-Backbone interact. energy: 0.406 local terms energy: -175.734857 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -46.456 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -526.987214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.593926 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.288 local terms energy: -166.564256 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -490.445905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380673 (E_RNA) where: Base-Base interactions energy: -336.369 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.680 local terms energy: -155.331947 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 1.935 (S_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: 459 Temperature: 1.250000 Total energy: -434.899393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.899393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.399028 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.441 local terms energy: -122.981521 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -444.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.502135 (E_RNA) where: Base-Base interactions energy: -312.069 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.865 local terms energy: -132.568384 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -40.333 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -439.651271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.566020 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -120.701 Base-Backbone interact. energy: 0.975 local terms energy: -131.691126 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -573.241742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876413 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.353 local terms energy: -181.247719 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.507 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -553.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403750 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.051 local terms energy: -174.331874 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 3.083 (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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -546.433930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.964035 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.188 local terms energy: -171.253829 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -539.962406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627272 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -168.229011 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -521.023248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.511685 (E_RNA) where: Base-Base interactions energy: -346.349 where: short stacking energy: -150.696 Base-Backbone interact. energy: 0.263 local terms energy: -175.425493 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -50.604 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -507.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.583258 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.725 local terms energy: -160.496536 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.890 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -474.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.771007 (E_RNA) where: Base-Base interactions energy: -307.885 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.196 local terms energy: -166.690548 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -40.747 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -478.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.337104 (E_RNA) where: Base-Base interactions energy: -322.493 where: short stacking energy: -138.935 Base-Backbone interact. energy: 0.401 local terms energy: -158.244138 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -453.781331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.190947 (E_RNA) where: Base-Base interactions energy: -308.039 where: short stacking energy: -123.621 Base-Backbone interact. energy: 1.853 local terms energy: -152.004934 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 4.410 (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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -432.265373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.265373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.193922 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -114.538 Base-Backbone interact. energy: -0.125 local terms energy: -140.344878 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -561.829146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032933 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.035 local terms energy: -166.224060 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -564.832015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515278 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.010 local terms energy: -183.518595 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -52.242 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -561.869935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195709 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.577 local terms energy: -186.711494 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 2.326 (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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -542.231426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312000 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -157.263 Base-Backbone interact. energy: 1.233 local terms energy: -174.563550 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -544.471911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077990 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.039 local terms energy: -170.710799 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -510.250159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133738 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.183 local terms energy: -166.540914 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -460.658661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.658661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414086 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -132.579 Base-Backbone interact. energy: -1.126 local terms energy: -138.404416 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.384 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -464.180025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.571366 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.556 local terms energy: -136.492757 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.553 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -474.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732597 (E_RNA) where: Base-Base interactions energy: -328.059 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.100 local terms energy: -147.572856 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -446.033123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.033123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.494881 (E_RNA) where: Base-Base interactions energy: -292.063 where: short stacking energy: -112.253 Base-Backbone interact. energy: -0.399 local terms energy: -155.032910 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -575.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803934 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.083 local terms energy: -189.515392 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -558.740453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278294 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -167.245 Base-Backbone interact. energy: 1.035 local terms energy: -181.564359 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -545.840537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.840537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243841 (E_RNA) where: Base-Base interactions energy: -377.438 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.068 local terms energy: -170.738693 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -534.666887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778737 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.092 local terms energy: -172.524296 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -54.856 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -523.600825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.600825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266669 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.105 local terms energy: -170.762508 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -54.778 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -509.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.676181 (E_RNA) where: Base-Base interactions energy: -349.788 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.165 local terms energy: -159.723623 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -477.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.679056 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.361 local terms energy: -150.289519 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -458.486568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.486568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738556 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.174 local terms energy: -150.070249 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -449.018689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.450572 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.178 local terms energy: -141.210311 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 1.432 (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: 462 Temperature: 1.350000 Total energy: -455.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.683378 (E_RNA) where: Base-Base interactions energy: -321.010 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.737 local terms energy: -134.936751 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -582.692767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166060 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.386 local terms energy: -195.880846 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -550.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970767 (E_RNA) where: Base-Base interactions energy: -371.052 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.927 local terms energy: -178.992529 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -53.543 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: 463 Temperature: 1.000000 Total energy: -550.177609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241434 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -156.767 Base-Backbone interact. energy: -1.318 local terms energy: -176.826788 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 3.064 (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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -533.607698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042364 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -164.142 Base-Backbone interact. energy: 0.356 local terms energy: -163.434778 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -522.713696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.713696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.916427 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -143.387 Base-Backbone interact. energy: 0.559 local terms energy: -174.040849 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -512.633229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040175 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.859 local terms energy: -163.329000 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -476.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574261 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.196 local terms energy: -140.963430 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -489.371986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732448 (E_RNA) where: Base-Base interactions energy: -331.565 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.180 local terms energy: -158.987912 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -458.887672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.887672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.543003 (E_RNA) where: Base-Base interactions energy: -307.096 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.391 local terms energy: -152.055419 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.302 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -451.571307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.571307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.943679 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -122.186 Base-Backbone interact. energy: -1.507 local terms energy: -125.363959 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.981 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -578.609991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029614 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.792 local terms energy: -184.125197 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -561.846434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355936 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -168.177 Base-Backbone interact. energy: -1.119 local terms energy: -175.810912 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -55.559 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -548.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391693 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -165.508 Base-Backbone interact. energy: -1.230 local terms energy: -173.995550 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -538.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495869 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.816 local terms energy: -171.947694 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -524.564510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738514 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.036 local terms energy: -174.227807 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -517.770427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.607248 (E_RNA) where: Base-Base interactions energy: -354.648 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.004 local terms energy: -163.954540 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -469.174300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.174300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.809493 (E_RNA) where: Base-Base interactions energy: -321.064 where: short stacking energy: -126.382 Base-Backbone interact. energy: 0.133 local terms energy: -149.878520 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.635 (S_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: 464 Temperature: 1.250000 Total energy: -474.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391542 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.198 local terms energy: -160.687161 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -474.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.728208 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.040 local terms energy: -136.743511 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -460.250157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.250157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.768012 (E_RNA) where: Base-Base interactions energy: -325.195 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.645 local terms energy: -134.928064 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -575.828284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437215 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.007 local terms energy: -184.340300 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -53.154 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -555.424649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833736 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -173.496 Base-Backbone interact. energy: -1.144 local terms energy: -170.975139 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -541.432388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.432388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872916 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.032 local terms energy: -172.437216 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -535.992804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.594643 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.150 local terms energy: -169.882429 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -526.426472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.426472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945237 (E_RNA) where: Base-Base interactions energy: -351.486 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.763 local terms energy: -176.696403 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -519.860838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679324 (E_RNA) where: Base-Base interactions energy: -357.407 where: short stacking energy: -147.131 Base-Backbone interact. energy: 0.881 local terms energy: -164.153250 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -493.031744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359566 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.050 local terms energy: -154.047934 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.089 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -501.238431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.750188 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -152.840 Base-Backbone interact. energy: 3.527 local terms energy: -157.791035 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -456.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.980378 (E_RNA) where: Base-Base interactions energy: -314.222 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.356 local terms energy: -142.402335 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -451.816903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.816903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.010996 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.745 local terms energy: -139.461654 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -572.485477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.485477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101547 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.012 local terms energy: -191.592751 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -568.105631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582416 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.009 local terms energy: -187.878541 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -558.846789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951286 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.275 local terms energy: -174.024217 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -545.908914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.908914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.465307 (E_RNA) where: Base-Base interactions energy: -365.470 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.752 local terms energy: -182.242796 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -524.719845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964221 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.442 local terms energy: -155.618834 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -507.591082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.591082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719726 (E_RNA) where: Base-Base interactions energy: -350.424 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.026 local terms energy: -158.269757 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -486.477852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880591 (E_RNA) where: Base-Base interactions energy: -325.432 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.030 local terms energy: -161.419237 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -473.372755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.833627 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -138.172 Base-Backbone interact. energy: -1.600 local terms energy: -144.199501 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -467.452453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.452453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014427 (E_RNA) where: Base-Base interactions energy: -329.688 where: short stacking energy: -145.770 Base-Backbone interact. energy: -1.806 local terms energy: -136.520059 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -449.110041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.124996 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.040 local terms energy: -152.865075 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -575.961937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.961937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547496 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -178.788 Base-Backbone interact. energy: 0.259 local terms energy: -184.931473 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -54.576 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -551.415211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645034 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -157.241 Base-Backbone interact. energy: -1.366 local terms energy: -181.454201 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -538.856622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.442751 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.284 local terms energy: -172.359142 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.282 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -537.048901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349512 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.107 local terms energy: -170.944273 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -537.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373175 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.848 local terms energy: -175.513817 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -49.889 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -519.003574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772392 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.855 local terms energy: -168.296720 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -496.008438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347152 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -142.246 Base-Backbone interact. energy: 0.463 local terms energy: -157.498982 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -477.737274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776035 (E_RNA) where: Base-Base interactions energy: -330.678 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.099 local terms energy: -151.999172 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -464.598157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.598157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.077994 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.054 local terms energy: -133.707561 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -36.908 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -458.743181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.743181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.981325 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -133.068 Base-Backbone interact. energy: -1.195 local terms energy: -144.676956 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -577.313550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030358 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.073 local terms energy: -187.069586 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -566.074855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524730 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -177.215 Base-Backbone interact. energy: -0.934 local terms energy: -177.211209 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -540.719369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671327 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.285 local terms energy: -179.819852 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.433 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -540.338935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941443 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.496 local terms energy: -170.137658 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -519.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621864 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.871 local terms energy: -162.710470 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.403 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -517.939499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204779 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.031 local terms energy: -159.160955 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 2.265 (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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -496.675436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.675436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156524 (E_RNA) where: Base-Base interactions energy: -341.528 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.093 local terms energy: -156.535696 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -498.717005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.717005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711917 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.060 local terms energy: -153.508721 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -455.558345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040391 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -124.286 Base-Backbone interact. energy: -1.153 local terms energy: -148.357697 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -440.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.788308 (E_RNA) where: Base-Base interactions energy: -310.009 where: short stacking energy: -131.054 Base-Backbone interact. energy: 0.134 local terms energy: -130.913318 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -563.102953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520397 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.698 local terms energy: -169.993293 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -566.759041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024695 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.008 local terms energy: -182.765521 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -537.621733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254499 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.099 local terms energy: -171.552771 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287995 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.343 local terms energy: -167.233802 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -528.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.690175 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.181 local terms energy: -167.833901 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -514.440535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.770578 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -148.598 Base-Backbone interact. energy: -1.491 local terms energy: -169.773889 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 2.330 (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: 469 Temperature: 1.200000 Total energy: -502.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.531173 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.153 local terms energy: -167.201382 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -493.548192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269562 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.124 local terms energy: -159.817343 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 1.721 (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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -447.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671708 (E_RNA) where: Base-Base interactions energy: -302.969 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.128 local terms energy: -145.574415 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 1.270 (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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -418.124108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.124108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294338 (E_RNA) where: Base-Base interactions energy: -298.881 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.091 local terms energy: -120.322025 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -568.098213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423180 (E_RNA) where: Base-Base interactions energy: -384.284 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.228 local terms energy: -183.911042 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -563.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248350 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.067 local terms energy: -185.501134 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -542.063897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.063897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210302 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -152.688 Base-Backbone interact. energy: -1.558 local terms energy: -175.977173 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -539.285727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779417 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.204 local terms energy: -165.836227 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -45.146 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -541.071158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924298 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.688 local terms energy: -172.675095 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -518.649473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.649473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478560 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -149.857 Base-Backbone interact. energy: 0.007 local terms energy: -155.793854 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -496.244559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.244559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022830 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.528 local terms energy: -149.141708 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. 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: -491.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.765560 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.120 local terms energy: -157.623931 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -443.693485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.088637 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.074 local terms energy: -137.888736 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -454.056825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890214 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.152 local terms energy: -137.009894 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -579.724443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272828 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.281 local terms energy: -177.504709 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -547.490664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913890 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -155.100 Base-Backbone interact. energy: 0.190 local terms energy: -169.299794 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -552.737291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047512 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.183 local terms energy: -171.847327 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 1.310 (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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -537.769566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252435 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.392 local terms energy: -170.529369 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -530.890068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550607 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -156.133 Base-Backbone interact. energy: 1.269 local terms energy: -163.152645 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -528.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728817 (E_RNA) where: Base-Base interactions energy: -358.452 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.414 local terms energy: -170.862674 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -487.559759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.559759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870625 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.353 local terms energy: -151.435823 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -504.388976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891519 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -145.218 Base-Backbone interact. energy: 2.736 local terms energy: -168.407125 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -448.367229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.367229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.567185 (E_RNA) where: Base-Base interactions energy: -299.754 where: short stacking energy: -114.476 Base-Backbone interact. energy: -2.489 local terms energy: -147.324072 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -412.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.416769 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -115.627 Base-Backbone interact. energy: -1.190 local terms energy: -125.630963 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -564.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366683 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.008 local terms energy: -175.757783 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -55.904 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: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -555.706252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644652 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.492 local terms energy: -169.589175 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -548.360504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762164 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.005 local terms energy: -164.616915 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -52.937 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -548.301173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546212 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.687 local terms energy: -170.944130 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -509.684194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.684194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159300 (E_RNA) where: Base-Base interactions energy: -342.536 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.067 local terms energy: -167.556171 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -46.905 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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -523.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165785 (E_RNA) where: Base-Base interactions energy: -352.891 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.081 local terms energy: -171.194354 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -496.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.077323 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -143.633 Base-Backbone interact. energy: 1.346 local terms energy: -157.181240 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -471.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200321 (E_RNA) where: Base-Base interactions energy: -327.966 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.328 local terms energy: -145.906844 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -44.483 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -421.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.253324 (E_RNA) where: Base-Base interactions energy: -286.131 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.982 local terms energy: -135.139600 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -435.540063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.540063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.758937 (E_RNA) where: Base-Base interactions energy: -291.975 where: short stacking energy: -107.553 Base-Backbone interact. energy: 3.052 local terms energy: -150.835994 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 4.219 (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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -567.057728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.057728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560245 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.027 local terms energy: -177.335296 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -54.272 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -549.536161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330828 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.849 local terms energy: -161.448951 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -542.019922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676991 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.931 local terms energy: -171.047801 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.905 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -537.587343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.280139 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.012 local terms energy: -178.046779 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -517.373565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234007 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.065 local terms energy: -172.590523 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 1.860 (S_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: -506.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021546 (E_RNA) where: Base-Base interactions energy: -342.019 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.750 local terms energy: -166.253073 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -517.398440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206117 (E_RNA) where: Base-Base interactions energy: -367.267 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.779 local terms energy: -150.159552 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -482.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479024 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.144 local terms energy: -147.861641 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -398.414601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.414601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340788 (E_RNA) where: Base-Base interactions energy: -277.893 where: short stacking energy: -111.967 Base-Backbone interact. energy: 4.003 local terms energy: -125.451301 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -419.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.101188 (E_RNA) where: Base-Base interactions energy: -281.132 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.364 local terms energy: -138.605696 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -574.733563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072035 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -173.863 Base-Backbone interact. energy: -1.273 local terms energy: -193.513712 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -560.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640216 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -170.700 Base-Backbone interact. energy: -1.875 local terms energy: -177.493460 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -54.429 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -550.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529030 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.008 local terms energy: -170.147524 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -541.597917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.980899 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -166.164 Base-Backbone interact. energy: 1.068 local terms energy: -169.607892 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -52.769 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -526.462099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593202 (E_RNA) where: Base-Base interactions energy: -358.380 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.562 local terms energy: -167.651003 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -505.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648261 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -143.611 Base-Backbone interact. energy: -1.032 local terms energy: -155.837678 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -507.810691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.810691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417705 (E_RNA) where: Base-Base interactions energy: -353.471 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.151 local terms energy: -154.795509 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -491.155127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.155127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531398 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.379 local terms energy: -158.977447 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -485.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269053 (E_RNA) where: Base-Base interactions energy: -326.373 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.083 local terms energy: -159.813252 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -395.656212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236095 (E_RNA) where: Base-Base interactions energy: -283.328 where: short stacking energy: -101.424 Base-Backbone interact. energy: 0.755 local terms energy: -113.663459 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.830 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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -583.874403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093771 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.010 local terms energy: -188.261111 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -559.000486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038487 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.045 local terms energy: -175.405132 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -543.020771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807379 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.588 local terms energy: -172.707643 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -534.621413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376998 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.179 local terms energy: -162.039844 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -530.472739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.472739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072020 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.106 local terms energy: -156.108252 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -518.284462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710556 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.158 local terms energy: -167.291816 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.985 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -509.428708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864800 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.676 local terms energy: -167.127777 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 1.436 (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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -486.877520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.877520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296400 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -136.939 Base-Backbone interact. energy: 0.278 local terms energy: -168.888821 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -52.724 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: 475 Temperature: 1.300000 Total energy: -468.312741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.312741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.939608 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -127.376 Base-Backbone interact. energy: 1.420 local terms energy: -139.437460 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -434.641581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.641581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.657933 (E_RNA) where: Base-Base interactions energy: -294.084 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.083 local terms energy: -141.491729 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -566.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695931 (E_RNA) where: Base-Base interactions energy: -381.121 where: short stacking energy: -170.191 Base-Backbone interact. energy: 0.026 local terms energy: -186.600837 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -58.647 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -556.075958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557278 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.141 local terms energy: -172.747385 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -549.069632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325825 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.100 local terms energy: -176.622828 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -55.725 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -522.259372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.259372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513262 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.603 local terms energy: -177.031235 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -538.599130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009121 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.006 local terms energy: -173.429875 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -504.911940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147148 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.017 local terms energy: -156.388909 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -507.986345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.241418 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -144.565 Base-Backbone interact. energy: -1.137 local terms energy: -162.117454 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -461.117007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.373048 (E_RNA) where: Base-Base interactions energy: -322.366 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.088 local terms energy: -139.919134 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -449.257272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.583786 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -123.759 Base-Backbone interact. energy: 0.151 local terms energy: -151.424475 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -445.176022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.176022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.739302 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.008 local terms energy: -145.778637 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -572.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039225 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.483 local terms energy: -181.558815 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -549.367368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518406 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -155.556 Base-Backbone interact. energy: 0.918 local terms energy: -176.923280 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -544.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839208 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.039 local terms energy: -170.648311 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -54.161 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: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -534.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140328 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.005 local terms energy: -172.745638 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -523.967907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.652637 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -158.085 Base-Backbone interact. energy: 0.193 local terms energy: -167.058347 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -518.191547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847307 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.214 local terms energy: -163.088585 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -467.806962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.806962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.753153 (E_RNA) where: Base-Base interactions energy: -322.484 where: short stacking energy: -133.158 Base-Backbone interact. energy: 0.353 local terms energy: -147.622576 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -503.438983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311630 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -137.485 Base-Backbone interact. energy: -1.054 local terms energy: -161.835387 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.813 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -460.643214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328791 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.590 local terms energy: -160.018378 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -45.215 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -445.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210742 (E_RNA) where: Base-Base interactions energy: -310.625 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.983 local terms energy: -137.603544 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -561.061655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161276 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.353 local terms energy: -178.985277 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -53.299 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -559.544109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327348 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.071 local terms energy: -179.583835 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -554.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570668 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.184 local terms energy: -181.241829 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -527.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069984 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.025 local terms energy: -167.696865 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 2.116 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -523.743699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112751 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -151.985 Base-Backbone interact. energy: -1.150 local terms energy: -163.519768 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -55.530 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -501.549232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.549232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706127 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.229 local terms energy: -147.437506 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -495.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.085030 (E_RNA) where: Base-Base interactions energy: -341.231 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.197 local terms energy: -154.657837 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -476.463419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.463419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006092 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.129 local terms energy: -160.608321 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -433.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.465743 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.422 local terms energy: -128.852627 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.095 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -456.771501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.115651 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -118.820 Base-Backbone interact. energy: 0.855 local terms energy: -148.210822 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -562.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784777 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.382 local terms energy: -187.985523 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -568.659951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962967 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.234 local terms energy: -188.403205 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -546.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286846 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.126 local terms energy: -180.684196 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -530.765714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194412 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.002 local terms energy: -170.424746 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -518.773455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311380 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.131 local terms energy: -152.599255 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -512.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.521039 (E_RNA) where: Base-Base interactions energy: -353.153 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.027 local terms energy: -161.341391 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -52.967 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -517.718087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.168338 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.254 local terms energy: -162.341825 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -489.403070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.403070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495794 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.342 local terms energy: -155.475683 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -425.045543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.045543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.417717 (E_RNA) where: Base-Base interactions energy: -301.092 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.293 local terms energy: -125.619022 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -420.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.366246 (E_RNA) where: Base-Base interactions energy: -288.931 where: short stacking energy: -116.253 Base-Backbone interact. energy: 0.731 local terms energy: -137.165881 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 4.750 (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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -569.604066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737064 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -170.356 Base-Backbone interact. energy: 0.597 local terms energy: -179.332019 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -552.800152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117591 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.034 local terms energy: -174.231152 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -46.921 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: 480 Temperature: 1.000000 Total energy: -551.245936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844270 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.356 local terms energy: -173.820627 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -55.411 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -540.469117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739081 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.140 local terms energy: -174.233552 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -519.180227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452387 (E_RNA) where: Base-Base interactions energy: -348.874 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.035 local terms energy: -170.543705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -51.618 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -511.545602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308143 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.210 local terms energy: -174.560207 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -494.858408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.858408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448429 (E_RNA) where: Base-Base interactions energy: -333.036 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.237 local terms energy: -164.175104 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 2.590 (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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -438.006169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.668734 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.203 local terms energy: -138.355943 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -450.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699964 (E_RNA) where: Base-Base interactions energy: -315.222 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.182 local terms energy: -135.296280 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -395.566613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543906 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.376 local terms energy: -135.832087 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.384 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -571.846701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556761 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.348 local terms energy: -183.214162 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -566.348666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615841 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.528 local terms energy: -181.931449 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -547.795000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941765 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.082 local terms energy: -176.393265 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -530.508032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.508032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.846400 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.093 local terms energy: -165.954473 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -521.277060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.539048 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -147.012 Base-Backbone interact. energy: 0.826 local terms energy: -169.092495 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -533.473667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342689 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.625 local terms energy: -162.264620 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -488.037046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.860504 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -147.891 Base-Backbone interact. energy: 2.715 local terms energy: -145.989647 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 1.823 (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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -430.108798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.108798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.955965 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -118.281 Base-Backbone interact. energy: 0.099 local terms energy: -139.805497 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -430.570693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.507503 (E_RNA) where: Base-Base interactions energy: -288.338 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.070 local terms energy: -148.099478 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -415.019392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.019392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816702 (E_RNA) where: Base-Base interactions energy: -279.732 where: short stacking energy: -106.674 Base-Backbone interact. energy: -1.399 local terms energy: -138.685194 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -569.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962859 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -167.929 Base-Backbone interact. energy: -1.207 local terms energy: -178.185078 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -54.311 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -561.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197862 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.541 local terms energy: -183.665276 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -51.326 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -546.619182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050662 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.611 local terms energy: -171.269851 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.189 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -543.593381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254026 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -150.613 Base-Backbone interact. energy: -1.491 local terms energy: -181.395964 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -54.379 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -524.775653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.797131 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.625 local terms energy: -173.730395 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -526.513068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671335 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.204 local terms energy: -168.028201 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -496.716914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182949 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.014 local terms energy: -163.507434 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -439.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069210 (E_RNA) where: Base-Base interactions energy: -302.826 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.209 local terms energy: -138.033665 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -425.070926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.070926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.096796 (E_RNA) where: Base-Base interactions energy: -277.224 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.087 local terms energy: -150.785945 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -394.098221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.098221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444100 (E_RNA) where: Base-Base interactions energy: -273.906 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.347 local terms energy: -123.190538 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 3.346 (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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -576.911682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561503 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.319 local terms energy: -188.322836 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -556.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351581 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.826 local terms energy: -181.607949 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -556.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428484 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.390 local terms energy: -169.953813 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.913 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: 483 Temperature: 1.050000 Total energy: -555.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528553 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.017 local terms energy: -177.416652 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -510.770181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849603 (E_RNA) where: Base-Base interactions energy: -352.734 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.088 local terms energy: -159.027741 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -44.339 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -526.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847929 (E_RNA) where: Base-Base interactions energy: -362.125 where: short stacking energy: -152.861 Base-Backbone interact. energy: -1.033 local terms energy: -164.689816 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -483.240386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.462701 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.443 local terms energy: -159.183921 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -433.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.320103 (E_RNA) where: Base-Base interactions energy: -300.502 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.346 local terms energy: -139.472672 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -428.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.850372 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.556 local terms energy: -123.834305 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -397.035524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.168513 (E_RNA) where: Base-Base interactions energy: -269.927 where: short stacking energy: -109.307 Base-Backbone interact. energy: 1.483 local terms energy: -131.724881 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -573.215155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924160 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.724 local terms energy: -184.278222 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 1.709 (S_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: 484 Temperature: 0.950000 Total energy: -556.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581645 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.345 local terms energy: -165.705408 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -556.799047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169519 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -168.250 Base-Backbone interact. energy: 0.069 local terms energy: -172.258077 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -533.499599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051400 (E_RNA) where: Base-Base interactions energy: -369.096 where: short stacking energy: -157.182 Base-Backbone interact. energy: 0.515 local terms energy: -165.469678 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -513.604370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205094 (E_RNA) where: Base-Base interactions energy: -352.302 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.137 local terms energy: -161.766550 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -515.107896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.107896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180351 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -156.387 Base-Backbone interact. energy: -1.411 local terms energy: -156.794075 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 2.072 (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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -485.740994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.740994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.259266 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.078 local terms energy: -145.883036 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -422.016467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.016467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.699113 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.052 local terms energy: -154.075792 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -422.282494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.282494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.577927 (E_RNA) where: Base-Base interactions energy: -297.053 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.230 local terms energy: -126.295145 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -422.896203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.374414 (E_RNA) where: Base-Base interactions energy: -287.619 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.179 local terms energy: -137.575854 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 2.478 (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/X1-731bd8c0_01 DONE DONE