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/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENR_aptamer-56e5a704/inputs/seq.fa: 1 curr_seq: _CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCAGGGGGCUAGGCUAACACGGUUCGGCUCUCUGAGCCCGGGUUAUUUCAGGGGGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.....)))........(((.(((....((((...))))))).)))............_ nucl1: 2, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 1, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 0, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 33, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 23, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_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: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_DIST_RNA) chem. 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: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 360.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 360.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346391 (E_RNA) where: Base-Base interactions energy: -3.501 where: short stacking energy: -3.501 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 597.902 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -432.054616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.595822 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -134.822 Base-Backbone interact. energy: -1.238 local terms energy: -164.620582 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 4.541 (S_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: -432.454804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.454804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.488320 (E_RNA) where: Base-Base interactions energy: -292.937 where: short stacking energy: -138.004 Base-Backbone interact. energy: -1.012 local terms energy: -148.539291 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -431.852742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.852742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113297 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.539 local terms energy: -142.519522 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -416.217518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.217518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.948454 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -133.446 Base-Backbone interact. energy: 4.137 local terms energy: -160.070104 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 12.731 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -425.788604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.788604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.648198 (E_RNA) where: Base-Base interactions energy: -271.655 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.542 local terms energy: -162.451150 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 8.860 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -363.791318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.791318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.628311 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.849 local terms energy: -124.370823 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 4.837 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -317.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212262 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -115.617 Base-Backbone interact. energy: 1.289 local terms energy: -123.230085 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 24.283 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -386.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.221663 (E_RNA) where: Base-Base interactions energy: -259.781 where: short stacking energy: -112.703 Base-Backbone interact. energy: 0.735 local terms energy: -138.175979 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. 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: -363.923731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.850164 (E_RNA) where: Base-Base interactions energy: -221.421 where: short stacking energy: -114.271 Base-Backbone interact. energy: 1.450 local terms energy: -149.878424 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 5.926 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -310.871880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.871880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.880334 (E_RNA) where: Base-Base interactions energy: -204.084 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.681 local terms energy: -116.114865 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -486.259336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824601 (E_RNA) where: Base-Base interactions energy: -310.002 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.758 local terms energy: -178.064580 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -37.111 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -475.220245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.220245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.529805 (E_RNA) where: Base-Base interactions energy: -322.177 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.710 local terms energy: -158.642758 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 6.310 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -472.745964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.745964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.117099 (E_RNA) where: Base-Base interactions energy: -306.602 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.214 local terms energy: -168.300950 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -526.635643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.635643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927606 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.137 local terms energy: -162.858340 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -431.694182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.694182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826568 (E_RNA) where: Base-Base interactions energy: -273.840 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.259 local terms energy: -166.727589 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -443.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.683967 (E_RNA) where: Base-Base interactions energy: -281.667 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.431 local terms energy: -168.585953 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 6.755 (S_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: -323.372503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.511251 (E_RNA) where: Base-Base interactions energy: -205.584 where: short stacking energy: -93.116 Base-Backbone interact. energy: 1.246 local terms energy: -133.173569 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 14.139 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -354.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.249070 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.371 local terms energy: -134.050566 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 5.562 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -379.344563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.178616 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.364 local terms energy: -128.149147 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 6.834 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -398.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011561 (E_RNA) where: Base-Base interactions energy: -268.759 where: short stacking energy: -114.712 Base-Backbone interact. energy: 0.067 local terms energy: -134.319862 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -510.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913341 (E_RNA) where: Base-Base interactions energy: -339.551 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.673 local terms energy: -176.689723 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -497.263446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333485 (E_RNA) where: Base-Base interactions energy: -318.224 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.320 local terms energy: -181.789617 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 4.070 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -580.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389784 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -177.531 Base-Backbone interact. energy: -0.095 local terms energy: -193.031634 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -45.742 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -532.725363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166054 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -180.460 Base-Backbone interact. energy: 1.127 local terms energy: -169.468926 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -43.907 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.378619 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.600 local terms energy: -166.573178 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 8.216 (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: 4 Temperature: 1.150000 Total energy: -446.971669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.271128 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -133.953 Base-Backbone interact. energy: 2.553 local terms energy: -153.531213 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -455.023453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.023453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.003758 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.637 local terms energy: -151.825512 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 2.980 (S_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: -325.613731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.613731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328823 (E_RNA) where: Base-Base interactions energy: -211.051 where: short stacking energy: -83.918 Base-Backbone interact. energy: 1.205 local terms energy: -126.482942 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -404.314950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.314950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.030189 (E_RNA) where: Base-Base interactions energy: -268.089 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.825 local terms energy: -137.116202 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -24.395 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -381.591520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.591520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590814 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.705 local terms energy: -136.338090 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -509.055654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784701 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -132.174 Base-Backbone interact. energy: 0.252 local terms energy: -154.959077 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -25.676 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -568.147863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643105 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.075 local terms energy: -187.239938 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -37.802 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -507.925880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.825823 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.696 local terms energy: -157.413327 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -33.872 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -523.063230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381313 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -177.801 Base-Backbone interact. energy: 1.138 local terms energy: -170.923513 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 6.318 (S_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: 5 Temperature: 1.100000 Total energy: -452.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.800443 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -127.144 Base-Backbone interact. energy: -2.329 local terms energy: -167.970439 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 2.957 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -463.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985800 (E_RNA) where: Base-Base interactions energy: -312.610 where: short stacking energy: -126.754 Base-Backbone interact. energy: 2.642 local terms energy: -156.017234 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -473.003156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320815 (E_RNA) where: Base-Base interactions energy: -311.030 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.036 local terms energy: -166.254685 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 4.318 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -446.466053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.800248 (E_RNA) where: Base-Base interactions energy: -295.329 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.239 local terms energy: -151.709644 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -287.119876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.432600 (E_RNA) where: Base-Base interactions energy: -161.142 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.733 local terms energy: -134.557616 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -374.772311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773736 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -118.199 Base-Backbone interact. energy: 0.582 local terms energy: -129.548643 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -605.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872891 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.729 local terms energy: -184.514683 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -39.511 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -518.574673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.057297 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -136.917 Base-Backbone interact. energy: 0.551 local terms energy: -162.690419 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 7.483 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -518.532077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.675675 (E_RNA) where: Base-Base interactions energy: -349.048 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.477 local terms energy: -172.150647 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.759 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -510.755897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613869 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.157 local terms energy: -159.772888 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -27.500 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -478.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593787 (E_RNA) where: Base-Base interactions energy: -311.023 where: short stacking energy: -148.881 Base-Backbone interact. energy: 0.429 local terms energy: -172.999696 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -447.611625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.611625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680330 (E_RNA) where: Base-Base interactions energy: -292.845 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.652 local terms energy: -156.183553 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -18.846 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -479.711002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.798412 (E_RNA) where: Base-Base interactions energy: -326.408 where: short stacking energy: -145.647 Base-Backbone interact. energy: 0.309 local terms energy: -153.698931 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -439.175032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633910 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -154.359 Base-Backbone interact. energy: 3.300 local terms energy: -146.268266 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -414.205612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.205612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.949844 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -123.113 Base-Backbone interact. energy: -0.892 local terms energy: -152.513317 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 7.744 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -281.698158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.698158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.805464 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -84.019 Base-Backbone interact. energy: 2.666 local terms energy: -91.140755 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: 0.006 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 14.107 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -601.626326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048856 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.173 local terms energy: -189.345981 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -35.735 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -556.587891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789887 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.286 local terms energy: -184.181371 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -541.608831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363755 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.075 local terms energy: -183.270613 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -34.617 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -513.042586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.042586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.830246 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -157.659 Base-Backbone interact. energy: -1.107 local terms energy: -172.897670 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -506.144855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.048664 (E_RNA) where: Base-Base interactions energy: -348.944 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.620 local terms energy: -157.485095 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.174 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -510.984801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792104 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.181 local terms energy: -165.165617 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -39.878 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -445.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.617567 (E_RNA) where: Base-Base interactions energy: -279.931 where: short stacking energy: -115.669 Base-Backbone interact. energy: 0.079 local terms energy: -165.766156 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -426.766132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.766132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.125621 (E_RNA) where: Base-Base interactions energy: -298.773 where: short stacking energy: -129.298 Base-Backbone interact. energy: 0.934 local terms energy: -132.286987 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -438.286958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.286958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.537003 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -124.052 Base-Backbone interact. energy: 0.504 local terms energy: -141.373115 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -348.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542443 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -90.249 Base-Backbone interact. energy: 0.431 local terms energy: -116.667668 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -637.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.653025 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -184.579 Base-Backbone interact. energy: 0.723 local terms energy: -209.502342 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.642 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -554.653136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081710 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -164.409 Base-Backbone interact. energy: 0.284 local terms energy: -185.260147 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -40.728 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -550.538376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626667 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.228 local terms energy: -193.949161 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.486 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -486.576245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992809 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -132.526 Base-Backbone interact. energy: -1.682 local terms energy: -162.300655 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -23.076 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: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -543.875852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810036 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -169.438 Base-Backbone interact. energy: 2.393 local terms energy: -188.320438 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -38.524 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -548.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608026 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -161.591 Base-Backbone interact. energy: -1.205 local terms energy: -175.460749 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.927 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -489.689195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495613 (E_RNA) where: Base-Base interactions energy: -338.008 where: short stacking energy: -150.129 Base-Backbone interact. energy: 1.252 local terms energy: -154.739652 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -34.679 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -453.241613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.241613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.640667 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -131.833 Base-Backbone interact. energy: 0.175 local terms energy: -145.461576 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -439.740602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.670847 (E_RNA) where: Base-Base interactions energy: -281.024 where: short stacking energy: -127.174 Base-Backbone interact. energy: -1.121 local terms energy: -159.525606 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -378.682700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.682700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393008 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -117.652 Base-Backbone interact. energy: 2.051 local terms energy: -129.698164 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -610.495052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.495052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.707799 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -196.148 Base-Backbone interact. energy: -1.625 local terms energy: -196.747476 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -49.266 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -553.507907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488773 (E_RNA) where: Base-Base interactions energy: -360.470 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.218 local terms energy: -195.801450 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 2.981 (S_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: 9 Temperature: 1.000000 Total energy: -574.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726685 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.319 local terms energy: -188.313476 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -46.869 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -580.437869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524871 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -171.398 Base-Backbone interact. energy: 1.997 local terms energy: -184.812738 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -493.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533792 (E_RNA) where: Base-Base interactions energy: -324.300 where: short stacking energy: -133.988 Base-Backbone interact. energy: -2.199 local terms energy: -168.035323 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -32.828 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -521.824201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662322 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -157.208 Base-Backbone interact. energy: -2.000 local terms energy: -174.508520 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -36.239 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -503.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235298 (E_RNA) where: Base-Base interactions energy: -343.812 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.409 local terms energy: -161.014591 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.520 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -464.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.715137 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.018 local terms energy: -167.936078 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -453.363286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.363286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.972329 (E_RNA) where: Base-Base interactions energy: -301.927 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.118 local terms energy: -150.927512 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -30.790 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: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -441.555079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.555079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693762 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.014 local terms energy: -147.033658 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -635.516592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.516592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.254982 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.514 local terms energy: -188.537019 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -44.831 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -554.003215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301881 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.577 local terms energy: -180.401318 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.689 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -570.099115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371492 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -175.054 Base-Backbone interact. energy: 0.766 local terms energy: -203.563566 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -49.936 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -612.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106428 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -182.922 Base-Backbone interact. energy: -1.559 local terms energy: -189.870735 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -520.338024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033489 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -166.574 Base-Backbone interact. energy: 0.895 local terms energy: -176.340356 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -40.300 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -493.800667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.800667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.254551 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -143.448 Base-Backbone interact. energy: -2.305 local terms energy: -163.107521 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 4.454 (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: 10 Temperature: 1.200000 Total energy: -487.640200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691550 (E_RNA) where: Base-Base interactions energy: -326.723 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.303 local terms energy: -163.665347 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -441.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346934 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.564 local terms energy: -153.955099 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 3.748 (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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -439.632983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.632983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912546 (E_RNA) where: Base-Base interactions energy: -292.397 where: short stacking energy: -129.331 Base-Backbone interact. energy: 0.292 local terms energy: -150.807625 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -415.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.500773 (E_RNA) where: Base-Base interactions energy: -280.224 where: short stacking energy: -112.483 Base-Backbone interact. energy: 0.186 local terms energy: -135.462372 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -639.753631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.227747 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -200.013 Base-Backbone interact. energy: -0.676 local terms energy: -204.910539 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -50.143 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -595.356765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885244 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -201.441 Base-Backbone interact. energy: -0.489 local terms energy: -198.083480 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 4.528 (S_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: 11 Temperature: 1.000000 Total energy: -568.370602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356913 (E_RNA) where: Base-Base interactions energy: -385.503 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.717 local terms energy: -184.137819 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -38.657 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -624.664456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.664456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457304 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -193.799 Base-Backbone interact. energy: 1.374 local terms energy: -203.342521 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -56.254 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -533.384893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132707 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.252 local terms energy: -165.447322 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -39.543 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -539.898481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493480 (E_RNA) where: Base-Base interactions energy: -360.188 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.891 local terms energy: -180.413887 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -43.604 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -474.993001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503744 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -132.313 Base-Backbone interact. energy: -1.054 local terms energy: -164.263650 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -470.978312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.978312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.343072 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -150.726 Base-Backbone interact. energy: 1.527 local terms energy: -145.973182 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -422.799642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.420640 (E_RNA) where: Base-Base interactions energy: -275.322 where: short stacking energy: -114.295 Base-Backbone interact. energy: 1.401 local terms energy: -152.499628 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -30.654 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -454.762962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.062037 (E_RNA) where: Base-Base interactions energy: -310.022 where: short stacking energy: -127.668 Base-Backbone interact. energy: -0.404 local terms energy: -144.635766 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -645.498231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.498231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.699641 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -194.754 Base-Backbone interact. energy: 2.247 local terms energy: -207.224122 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -46.633 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -604.802792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.556828 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -203.531 Base-Backbone interact. energy: -0.006 local terms energy: -196.039942 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -52.542 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -647.832127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.832127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.942361 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -199.633 Base-Backbone interact. energy: 1.968 local terms energy: -195.157333 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -539.920918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448226 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.330 local terms energy: -179.583727 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 5.527 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -538.997877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.997877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016458 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -173.432 Base-Backbone interact. energy: 0.754 local terms energy: -182.429766 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -505.061920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465441 (E_RNA) where: Base-Base interactions energy: -335.492 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.831 local terms energy: -169.142276 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.609 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -465.102373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.102373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540428 (E_RNA) where: Base-Base interactions energy: -308.124 where: short stacking energy: -136.940 Base-Backbone interact. energy: 1.523 local terms energy: -158.939851 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -31.122 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -441.182684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.182684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.398872 (E_RNA) where: Base-Base interactions energy: -278.896 where: short stacking energy: -137.088 Base-Backbone interact. energy: -1.089 local terms energy: -168.413772 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 7.216 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -450.108204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195826 (E_RNA) where: Base-Base interactions energy: -296.125 where: short stacking energy: -130.072 Base-Backbone interact. energy: 0.036 local terms energy: -159.107047 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 5.088 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -452.002577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907333 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.768 local terms energy: -147.282194 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -29.465 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -652.615401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.843836 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.348 local terms energy: -205.319127 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 2.228 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -612.308680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405264 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -184.982 Base-Backbone interact. energy: -0.205 local terms energy: -192.672925 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -670.562639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.562639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.691910 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -207.265 Base-Backbone interact. energy: -0.057 local terms energy: -198.713246 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -575.267152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881796 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -188.853 Base-Backbone interact. energy: 1.841 local terms energy: -192.775549 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -545.224218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761021 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -155.468 Base-Backbone interact. energy: -1.028 local terms energy: -168.974828 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -42.234 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -504.389854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606289 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.599 local terms energy: -157.957238 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.159 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -479.746054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.257383 (E_RNA) where: Base-Base interactions energy: -342.732 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.840 local terms energy: -137.684728 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -459.063550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.791779 (E_RNA) where: Base-Base interactions energy: -322.900 where: short stacking energy: -147.181 Base-Backbone interact. energy: 0.600 local terms energy: -141.491603 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -414.484853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.484853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154850 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -120.022 Base-Backbone interact. energy: 1.940 local terms energy: -124.380747 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -461.028768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.028768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.301855 (E_RNA) where: Base-Base interactions energy: -321.806 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.685 local terms energy: -139.810326 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -25.769 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -625.744774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.744774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.385699 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -196.228 Base-Backbone interact. energy: -1.142 local terms energy: -213.418691 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -662.670635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.670635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.969768 (E_RNA) where: Base-Base interactions energy: -457.873 where: short stacking energy: -204.368 Base-Backbone interact. energy: -0.396 local terms energy: -206.701010 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -673.811779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.995419 (E_RNA) where: Base-Base interactions energy: -472.240 where: short stacking energy: -197.194 Base-Backbone interact. energy: -0.751 local terms energy: -201.004078 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -557.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068467 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -186.698 Base-Backbone interact. energy: -0.240 local terms energy: -184.573428 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -526.855990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481076 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -154.063 Base-Backbone interact. energy: -1.678 local terms energy: -168.352908 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 6.625 (S_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: 14 Temperature: 1.150000 Total energy: -505.535106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.395944 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.265 local terms energy: -179.496039 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -41.994 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -470.654997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.899364 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.420 local terms energy: -154.235518 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -432.223590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.223590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.200648 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -130.239 Base-Backbone interact. energy: 0.239 local terms energy: -149.917568 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -462.453647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.453647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.916070 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.476 local terms energy: -140.977117 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -34.129 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -409.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205128 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -114.216 Base-Backbone interact. energy: 1.030 local terms energy: -146.626471 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 3.668 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -626.592254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.592254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.708512 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.888 local terms energy: -207.762631 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 3.116 (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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -688.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.443453 (E_RNA) where: Base-Base interactions energy: -477.979 where: short stacking energy: -213.740 Base-Backbone interact. energy: -0.699 local terms energy: -210.765760 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -609.583643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.583643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.636613 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -188.845 Base-Backbone interact. energy: -1.566 local terms energy: -186.116265 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.312 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -553.321093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425355 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -162.702 Base-Backbone interact. energy: 4.238 local terms energy: -184.241951 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -535.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206013 (E_RNA) where: Base-Base interactions energy: -369.671 where: short stacking energy: -158.512 Base-Backbone interact. energy: -1.252 local terms energy: -164.282874 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -511.602445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.602445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.349534 (E_RNA) where: Base-Base interactions energy: -331.814 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.210 local terms energy: -180.325603 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -39.646 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -509.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890450 (E_RNA) where: Base-Base interactions energy: -353.456 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.007 local terms energy: -156.428202 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -41.239 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: 15 Temperature: 1.250000 Total energy: -520.743636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234335 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -159.356 Base-Backbone interact. energy: 1.122 local terms energy: -165.608726 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -42.987 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -416.293439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.293439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.204606 (E_RNA) where: Base-Base interactions energy: -277.627 where: short stacking energy: -120.542 Base-Backbone interact. energy: 2.829 local terms energy: -148.406540 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 6.911 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -393.977657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.977657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.630448 (E_RNA) where: Base-Base interactions energy: -268.038 where: short stacking energy: -123.578 Base-Backbone interact. energy: -1.745 local terms energy: -129.847203 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -710.558915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.558915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.593341 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -214.012 Base-Backbone interact. energy: -0.547 local terms energy: -216.628899 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -621.240297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884944 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -208.163 Base-Backbone interact. energy: -0.674 local terms energy: -205.581296 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -634.271668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.271668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361500 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -197.493 Base-Backbone interact. energy: -1.483 local terms energy: -196.989748 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -55.136 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -560.389475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530900 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.449 local terms energy: -169.974173 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 4.141 (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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -534.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132151 (E_RNA) where: Base-Base interactions energy: -358.437 where: short stacking energy: -180.644 Base-Backbone interact. energy: -0.129 local terms energy: -176.565877 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -525.711013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.711013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.804949 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -155.381 Base-Backbone interact. energy: -2.431 local terms energy: -159.935050 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -523.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665612 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -164.366 Base-Backbone interact. energy: 1.342 local terms energy: -160.609066 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -491.437169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500324 (E_RNA) where: Base-Base interactions energy: -327.863 where: short stacking energy: -139.010 Base-Backbone interact. energy: 2.050 local terms energy: -166.687415 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -30.909 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -431.206368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.206368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.335874 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.989 local terms energy: -149.384080 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -432.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.967542 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.270 local terms energy: -143.845829 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -16.026 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -706.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.025695 (E_RNA) where: Base-Base interactions energy: -498.525 where: short stacking energy: -212.202 Base-Backbone interact. energy: -1.394 local terms energy: -209.107003 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -63.078 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -664.979142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.979142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.113778 (E_RNA) where: Base-Base interactions energy: -459.365 where: short stacking energy: -207.189 Base-Backbone interact. energy: -1.627 local terms energy: -207.122065 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -599.578805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207559 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -193.976 Base-Backbone interact. energy: -1.274 local terms energy: -205.595558 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -57.443 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -573.812460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252344 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -175.631 Base-Backbone interact. energy: 2.230 local terms energy: -175.144886 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -534.830836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.273027 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.566 local terms energy: -183.138899 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -529.813493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137582 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.409 local terms energy: -176.652416 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -502.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395114 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.062 local terms energy: -174.776352 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -508.776871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.776871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431378 (E_RNA) where: Base-Base interactions energy: -359.829 where: short stacking energy: -165.225 Base-Backbone interact. energy: 2.043 local terms energy: -154.645124 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -477.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227172 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -130.122 Base-Backbone interact. energy: 0.923 local terms energy: -161.031854 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -436.512468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.512468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.867193 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.986 local terms energy: -144.679507 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.448 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -675.852384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.852384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.234856 (E_RNA) where: Base-Base interactions energy: -462.351 where: short stacking energy: -202.160 Base-Backbone interact. energy: -1.268 local terms energy: -214.616356 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -705.769488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.769488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371361 (E_RNA) where: Base-Base interactions energy: -491.753 where: short stacking energy: -215.222 Base-Backbone interact. energy: -1.319 local terms energy: -214.299983 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -61.056 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -597.388842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767976 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -190.628 Base-Backbone interact. energy: -0.435 local terms energy: -199.609272 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 3.379 (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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -562.216063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986277 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -183.318 Base-Backbone interact. energy: -0.617 local terms energy: -174.372626 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -542.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587932 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -163.162 Base-Backbone interact. energy: 1.831 local terms energy: -177.235272 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -542.229104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.229104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473837 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -174.321 Base-Backbone interact. energy: 0.295 local terms energy: -174.862772 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -492.657230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.657230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.478006 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.576 local terms energy: -164.008026 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 2.821 (S_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: 18 Temperature: 1.250000 Total energy: -488.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743177 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -145.973 Base-Backbone interact. energy: -2.556 local terms energy: -179.196505 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -449.325615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.325615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.778160 (E_RNA) where: Base-Base interactions energy: -295.827 where: short stacking energy: -132.567 Base-Backbone interact. energy: 1.114 local terms energy: -155.064853 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -437.618138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.618138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.172519 (E_RNA) where: Base-Base interactions energy: -288.125 where: short stacking energy: -126.282 Base-Backbone interact. energy: -1.699 local terms energy: -148.347831 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -672.502586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.463447 (E_RNA) where: Base-Base interactions energy: -453.852 where: short stacking energy: -200.595 Base-Backbone interact. energy: -0.881 local terms energy: -220.730879 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 2.961 (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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -702.879970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.879970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.283741 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -214.517 Base-Backbone interact. energy: -0.733 local terms energy: -211.945221 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 2.404 (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: 19 Temperature: 1.000000 Total energy: -594.908605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854860 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.752 local terms energy: -193.216126 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -553.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818765 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -170.245 Base-Backbone interact. energy: -1.827 local terms energy: -177.852533 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.443082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956503 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -157.491 Base-Backbone interact. energy: -1.050 local terms energy: -175.667883 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -507.414505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.414505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064352 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -163.768 Base-Backbone interact. energy: -1.829 local terms energy: -154.176223 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -40.414 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -508.009510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.009510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.180776 (E_RNA) where: Base-Base interactions energy: -340.893 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.121 local terms energy: -167.166682 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -465.904041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119457 (E_RNA) where: Base-Base interactions energy: -313.947 where: short stacking energy: -143.621 Base-Backbone interact. energy: 1.212 local terms energy: -153.384228 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -475.925570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400968 (E_RNA) where: Base-Base interactions energy: -331.141 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.377 local terms energy: -144.883157 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -34.040 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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -434.129844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.129844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.477354 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.432 local terms energy: -130.831411 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -17.584 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: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -683.947919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.768792 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.973 local terms energy: -217.399369 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 1.821 (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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -671.126304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.126304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.673017 (E_RNA) where: Base-Base interactions energy: -467.770 where: short stacking energy: -196.922 Base-Backbone interact. energy: -1.577 local terms energy: -203.325833 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -51.501 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -595.886845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021214 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -178.649 Base-Backbone interact. energy: -0.334 local terms energy: -185.013849 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -44.270 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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -575.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761422 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -180.422 Base-Backbone interact. energy: -1.187 local terms energy: -182.926178 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 4.423 (S_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: 20 Temperature: 1.100000 Total energy: -512.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.978456 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -159.725 Base-Backbone interact. energy: -1.259 local terms energy: -166.277253 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -527.806143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435113 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -149.626 Base-Backbone interact. energy: 2.070 local terms energy: -176.284156 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.933 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -503.452397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.452397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113142 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.667 local terms energy: -166.384749 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -33.641 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -470.956192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.956192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.770465 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.933 local terms energy: -163.703062 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.072 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -482.403908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.403908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826714 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.281 local terms energy: -163.981332 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -442.731481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.731481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.508215 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -128.292 Base-Backbone interact. energy: -1.193 local terms energy: -145.529356 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -681.446014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.446014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.303156 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -205.523 Base-Backbone interact. energy: -0.475 local terms energy: -214.639318 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 1.857 (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: 21 Temperature: 0.950000 Total energy: -654.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.251474 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.201 local terms energy: -205.996472 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -54.236 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -632.168771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.168771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.646062 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -193.277 Base-Backbone interact. energy: -0.454 local terms energy: -199.845955 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -54.950 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -572.950805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310682 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -179.815 Base-Backbone interact. energy: -1.011 local terms energy: -180.877253 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 3.360 (S_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: 21 Temperature: 1.100000 Total energy: -547.180146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622897 (E_RNA) where: Base-Base interactions energy: -360.146 where: short stacking energy: -172.352 Base-Backbone interact. energy: -1.165 local terms energy: -187.312309 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.348 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -539.076279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.076279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209455 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.624 local terms energy: -166.253504 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -36.486 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -529.075778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.075778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259771 (E_RNA) where: Base-Base interactions energy: -354.892 where: short stacking energy: -163.372 Base-Backbone interact. energy: 0.217 local terms energy: -175.584316 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -43.719 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -474.484997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029857 (E_RNA) where: Base-Base interactions energy: -318.390 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.847 local terms energy: -155.792607 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -453.669200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.669200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.092400 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.303 local terms energy: -162.568800 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -480.219270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780174 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -156.564 Base-Backbone interact. energy: 0.438 local terms energy: -152.066540 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.561 (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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -694.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453288 (E_RNA) where: Base-Base interactions energy: -482.406 where: short stacking energy: -222.531 Base-Backbone interact. energy: -0.153 local terms energy: -213.893826 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -62.856 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -659.544712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.544712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.425556 (E_RNA) where: Base-Base interactions energy: -454.250 where: short stacking energy: -196.676 Base-Backbone interact. energy: -0.951 local terms energy: -206.224098 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -55.858 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -608.706385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835056 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -178.300 Base-Backbone interact. energy: -0.182 local terms energy: -205.882933 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -569.717765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296952 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -178.938 Base-Backbone interact. energy: -0.897 local terms energy: -174.419228 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 3.579 (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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -563.806121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907161 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -161.651 Base-Backbone interact. energy: -1.350 local terms energy: -180.161679 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -521.749878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138964 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -167.036 Base-Backbone interact. energy: -1.374 local terms energy: -169.115922 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -46.188 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -506.877126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245691 (E_RNA) where: Base-Base interactions energy: -341.201 where: short stacking energy: -142.645 Base-Backbone interact. energy: -1.035 local terms energy: -167.010169 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -476.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.441150 (E_RNA) where: Base-Base interactions energy: -321.634 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.179 local terms energy: -155.627382 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.075 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.186809 (E_RNA) where: Base-Base interactions energy: -304.548 where: short stacking energy: -134.873 Base-Backbone interact. energy: 0.707 local terms energy: -145.345685 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 2.515 (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: 22 Temperature: 1.350000 Total energy: -432.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.297980 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -124.553 Base-Backbone interact. energy: 2.476 local terms energy: -143.722496 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -692.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.585282 (E_RNA) where: Base-Base interactions energy: -477.298 where: short stacking energy: -202.149 Base-Backbone interact. energy: -0.657 local terms energy: -216.630396 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 2.376 (S_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: 23 Temperature: 0.950000 Total energy: -655.439954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.439954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.429103 (E_RNA) where: Base-Base interactions energy: -461.227 where: short stacking energy: -200.472 Base-Backbone interact. energy: -0.952 local terms energy: -195.249689 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -52.307 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -612.353731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367677 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -181.974 Base-Backbone interact. energy: -0.381 local terms energy: -196.219968 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -597.947320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165044 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -179.022 Base-Backbone interact. energy: -1.492 local terms energy: -183.786979 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -578.242017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892928 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.636 local terms energy: -189.632093 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -47.385 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -510.668257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493014 (E_RNA) where: Base-Base interactions energy: -344.778 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.275 local terms energy: -168.439679 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 2.825 (S_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: 23 Temperature: 1.200000 Total energy: -490.288454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.288454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346033 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.450 local terms energy: -159.402899 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.167 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -473.168105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.168105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340595 (E_RNA) where: Base-Base interactions energy: -313.232 where: short stacking energy: -140.869 Base-Backbone interact. energy: 0.324 local terms energy: -161.432461 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -470.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.738716 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.988 local terms energy: -139.159619 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -416.823446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.823446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485597 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -107.411 Base-Backbone interact. energy: -1.878 local terms energy: -144.185535 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -711.225398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.225398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.868948 (E_RNA) where: Base-Base interactions energy: -506.881 where: short stacking energy: -229.329 Base-Backbone interact. energy: -0.354 local terms energy: -205.633776 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -61.465 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -664.565588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.916300 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -200.535 Base-Backbone interact. energy: -2.228 local terms energy: -209.268230 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -48.246 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -619.404361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.404361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.132084 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -196.705 Base-Backbone interact. energy: -0.240 local terms energy: -198.114517 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -607.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353176 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.189 local terms energy: -186.869574 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -25.065 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -533.785618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144549 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.504 local terms energy: -166.303721 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -510.647151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.647151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.285491 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -151.986 Base-Backbone interact. energy: -1.558 local terms energy: -166.857497 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -31.417 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -481.821545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.821545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855092 (E_RNA) where: Base-Base interactions energy: -319.345 where: short stacking energy: -138.971 Base-Backbone interact. energy: 1.382 local terms energy: -163.892103 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -478.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554451 (E_RNA) where: Base-Base interactions energy: -311.032 where: short stacking energy: -136.983 Base-Backbone interact. energy: 0.443 local terms energy: -169.964790 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -31.545 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -493.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602011 (E_RNA) where: Base-Base interactions energy: -320.748 where: short stacking energy: -131.857 Base-Backbone interact. energy: 1.596 local terms energy: -174.449842 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -37.191 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -423.166739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.166739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.814130 (E_RNA) where: Base-Base interactions energy: -308.551 where: short stacking energy: -132.255 Base-Backbone interact. energy: 2.349 local terms energy: -117.611363 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -23.567 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -701.899873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.899873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.450850 (E_RNA) where: Base-Base interactions energy: -485.536 where: short stacking energy: -208.718 Base-Backbone interact. energy: -0.511 local terms energy: -218.404234 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -644.080995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.080995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.850418 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -195.077 Base-Backbone interact. energy: -0.590 local terms energy: -201.333694 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -641.725318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.725318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.857694 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -193.737 Base-Backbone interact. energy: 0.200 local terms energy: -199.508415 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -54.933 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -593.416294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.098527 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -169.152 Base-Backbone interact. energy: -1.845 local terms energy: -174.101083 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 2.682 (S_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: -567.192125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365592 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -177.153 Base-Backbone interact. energy: -1.728 local terms energy: -173.951345 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -519.438462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.438462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685647 (E_RNA) where: Base-Base interactions energy: -339.709 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.249 local terms energy: -181.728000 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -42.342 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -474.387956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897504 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -142.946 Base-Backbone interact. energy: -1.153 local terms energy: -164.431660 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -36.262 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -461.940549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111265 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -129.246 Base-Backbone interact. energy: 2.710 local terms energy: -155.491686 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -456.512559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.622739 (E_RNA) where: Base-Base interactions energy: -311.663 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.391 local terms energy: -148.568121 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -449.222069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.222069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.447159 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.959 local terms energy: -142.115294 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -702.207112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.207112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.111386 (E_RNA) where: Base-Base interactions energy: -485.424 where: short stacking energy: -212.260 Base-Backbone interact. energy: -0.336 local terms energy: -218.351512 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -63.602 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -623.868415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.868415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.314012 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -187.564 Base-Backbone interact. energy: -1.033 local terms energy: -187.070618 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -45.386 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -645.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.732800 (E_RNA) where: Base-Base interactions energy: -449.461 where: short stacking energy: -190.022 Base-Backbone interact. energy: -0.470 local terms energy: -196.801877 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -54.770 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -598.867796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441812 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -175.622 Base-Backbone interact. energy: -2.227 local terms energy: -188.394419 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -555.944806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201185 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -175.361 Base-Backbone interact. energy: -1.086 local terms energy: -168.202816 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -43.954 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: 26 Temperature: 1.150000 Total energy: -526.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.454553 (E_RNA) where: Base-Base interactions energy: -337.806 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.526 local terms energy: -190.122116 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -511.806756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196507 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.127 local terms energy: -157.479416 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -479.571941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296132 (E_RNA) where: Base-Base interactions energy: -315.868 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.273 local terms energy: -164.154687 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.108 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -454.364313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.364313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.915660 (E_RNA) where: Base-Base interactions energy: -301.891 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.522 local terms energy: -152.502902 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -31.044 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -449.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.308616 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.385 local terms energy: -148.297505 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -692.945080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.945080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.795776 (E_RNA) where: Base-Base interactions energy: -473.529 where: short stacking energy: -213.962 Base-Backbone interact. energy: -0.272 local terms energy: -220.994660 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -60.158 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -662.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.768791 (E_RNA) where: Base-Base interactions energy: -462.425 where: short stacking energy: -205.139 Base-Backbone interact. energy: -0.759 local terms energy: -201.584737 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -54.273 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -607.548186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.594173 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -184.961 Base-Backbone interact. energy: 0.092 local terms energy: -181.999673 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -41.450 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -584.065173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634118 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -181.156 Base-Backbone interact. energy: -1.872 local terms energy: -180.104205 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 3.569 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -546.301350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493285 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -170.648 Base-Backbone interact. energy: 1.925 local terms energy: -173.757452 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -43.315 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -531.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333127 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.149 local terms energy: -176.501558 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -43.993 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -470.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602385 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.188 local terms energy: -164.245792 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -31.061 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -473.794437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.352769 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -148.255 Base-Backbone interact. energy: -1.076 local terms energy: -144.247237 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -25.802 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -446.706015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.706015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.578492 (E_RNA) where: Base-Base interactions energy: -293.846 where: short stacking energy: -118.568 Base-Backbone interact. energy: -1.790 local terms energy: -151.943060 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -23.857 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -453.300391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.701132 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.180 local terms energy: -154.988927 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -707.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.328017 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -205.589 Base-Backbone interact. energy: -0.775 local terms energy: -217.443542 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -64.111 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -659.476721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.476721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.702084 (E_RNA) where: Base-Base interactions energy: -461.771 where: short stacking energy: -211.012 Base-Backbone interact. energy: -0.383 local terms energy: -199.547893 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -625.375803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.375803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.475019 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -200.350 Base-Backbone interact. energy: 1.355 local terms energy: -186.118292 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.294 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -598.475516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494811 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -185.139 Base-Backbone interact. energy: -1.801 local terms energy: -178.848119 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -559.178487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694862 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -175.418 Base-Backbone interact. energy: 1.126 local terms energy: -190.974989 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -564.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084501 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.366 local terms energy: -167.234804 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -35.458 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -502.446345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.359122 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.486 local terms energy: -166.641216 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -477.928590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.928590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406685 (E_RNA) where: Base-Base interactions energy: -321.974 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.047 local terms energy: -156.385962 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -478.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.871251 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.471 local terms energy: -148.341382 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -437.135601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.135601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.562437 (E_RNA) where: Base-Base interactions energy: -300.783 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.132 local terms energy: -136.647988 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -721.838439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.154318 (E_RNA) where: Base-Base interactions energy: -494.000 where: short stacking energy: -220.499 Base-Backbone interact. energy: -0.345 local terms energy: -229.808923 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -64.806 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -664.212939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.114161 (E_RNA) where: Base-Base interactions energy: -458.742 where: short stacking energy: -216.897 Base-Backbone interact. energy: -0.437 local terms energy: -206.935014 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -623.053189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.053189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.042160 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -191.212 Base-Backbone interact. energy: -0.465 local terms energy: -186.615491 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -44.413 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -576.705617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366357 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.449 local terms energy: -191.676820 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 3.661 (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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -538.637251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419530 (E_RNA) where: Base-Base interactions energy: -358.192 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.691 local terms energy: -180.536665 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -579.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556352 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.895 local terms energy: -178.498342 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697879 (E_RNA) where: Base-Base interactions energy: -328.159 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.407 local terms energy: -153.132086 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -22.846 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -481.370489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357960 (E_RNA) where: Base-Base interactions energy: -327.668 where: short stacking energy: -156.145 Base-Backbone interact. energy: 0.846 local terms energy: -155.536392 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -36.193 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -475.162316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.158515 (E_RNA) where: Base-Base interactions energy: -319.295 where: short stacking energy: -154.124 Base-Backbone interact. energy: -1.106 local terms energy: -155.758088 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -34.850 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -457.077682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.077682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.361615 (E_RNA) where: Base-Base interactions energy: -298.451 where: short stacking energy: -132.708 Base-Backbone interact. energy: 2.910 local terms energy: -162.821063 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -708.389802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.389802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.541130 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -226.898 Base-Backbone interact. energy: -1.255 local terms energy: -216.952776 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -680.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.968944 (E_RNA) where: Base-Base interactions energy: -467.777 where: short stacking energy: -209.871 Base-Backbone interact. energy: -0.975 local terms energy: -213.217474 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -56.874 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -634.571376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.571376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.550355 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -200.942 Base-Backbone interact. energy: -1.413 local terms energy: -189.735341 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -592.740800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251230 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.028 local terms energy: -181.449216 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -579.757264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569730 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -178.146 Base-Backbone interact. energy: -0.951 local terms energy: -176.456286 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -46.828 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -530.941522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.941522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628825 (E_RNA) where: Base-Base interactions energy: -353.531 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.197 local terms energy: -177.901141 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.519156 (E_RNA) where: Base-Base interactions energy: -327.424 where: short stacking energy: -138.488 Base-Backbone interact. energy: -1.828 local terms energy: -162.267675 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -480.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641484 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -145.213 Base-Backbone interact. energy: 0.055 local terms energy: -164.765493 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -33.112 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -443.664042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.664042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405003 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -117.759 Base-Backbone interact. energy: 2.797 local terms energy: -148.273355 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -434.173043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.173043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.108085 (E_RNA) where: Base-Base interactions energy: -291.667 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.567 local terms energy: -142.873801 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -705.829406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.829406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.105536 (E_RNA) where: Base-Base interactions energy: -482.086 where: short stacking energy: -223.963 Base-Backbone interact. energy: -0.537 local terms energy: -225.483257 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -64.469 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -645.714942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.714942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.779170 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -194.898 Base-Backbone interact. energy: -1.373 local terms energy: -203.760407 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -661.848413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.848413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.261831 (E_RNA) where: Base-Base interactions energy: -472.362 where: short stacking energy: -196.393 Base-Backbone interact. energy: 0.258 local terms energy: -192.157785 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -593.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537475 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -161.928 Base-Backbone interact. energy: 0.376 local terms energy: -189.251434 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -570.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074817 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -170.994 Base-Backbone interact. energy: -1.054 local terms energy: -181.286187 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.259 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -500.410723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685601 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -138.360 Base-Backbone interact. energy: 2.145 local terms energy: -166.420571 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -527.760599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.760599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228334 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.337 local terms energy: -172.088379 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -454.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496545 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.438 local terms energy: -140.403316 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -25.046 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -441.899606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.899606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.852115 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -135.809 Base-Backbone interact. energy: -1.297 local terms energy: -144.377531 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -30.385 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -460.266972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207060 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.947 local terms energy: -142.695992 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 1.940 (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: 32 Temperature: 0.900000 Total energy: -709.221755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.221755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.718403 (E_RNA) where: Base-Base interactions energy: -496.086 where: short stacking energy: -217.526 Base-Backbone interact. energy: 0.147 local terms energy: -215.779178 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -61.315 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -635.581681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.581681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.863230 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -188.679 Base-Backbone interact. energy: -1.744 local terms energy: -200.428079 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 2.282 (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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -647.506380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.506380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.257560 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -196.169 Base-Backbone interact. energy: -0.495 local terms energy: -200.166424 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -610.486036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364160 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -187.825 Base-Backbone interact. energy: -0.273 local terms energy: -176.004914 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -571.408948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294298 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.259 local terms energy: -179.962429 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.035 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -503.372709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595619 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.514 local terms energy: -143.694133 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -506.674258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854517 (E_RNA) where: Base-Base interactions energy: -332.772 where: short stacking energy: -168.036 Base-Backbone interact. energy: -1.891 local terms energy: -174.192028 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -455.195325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.442298 (E_RNA) where: Base-Base interactions energy: -306.474 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.474 local terms energy: -148.493948 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -472.072519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.072519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660196 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -145.742 Base-Backbone interact. energy: -1.322 local terms energy: -146.027011 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -32.025 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: 32 Temperature: 1.350000 Total energy: -433.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.716642 (E_RNA) where: Base-Base interactions energy: -297.485 where: short stacking energy: -126.573 Base-Backbone interact. energy: -2.072 local terms energy: -134.160181 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -696.178178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.178178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.915888 (E_RNA) where: Base-Base interactions energy: -470.733 where: short stacking energy: -195.985 Base-Backbone interact. energy: -0.367 local terms energy: -226.816239 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -62.211 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -691.011210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.011210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.603043 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -209.417 Base-Backbone interact. energy: -2.194 local terms energy: -213.477001 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 1.592 (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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -626.686302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.686302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737452 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.511 local terms energy: -197.335713 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -599.882361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.882361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131696 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.417 local terms energy: -179.255275 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.771 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -575.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077391 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -163.319 Base-Backbone interact. energy: -1.021 local terms energy: -167.315226 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.916 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -524.508676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694536 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.055 local terms energy: -167.553397 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -518.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511694 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -155.865 Base-Backbone interact. energy: 0.530 local terms energy: -172.595666 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -480.615731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074994 (E_RNA) where: Base-Base interactions energy: -333.355 where: short stacking energy: -158.157 Base-Backbone interact. energy: 0.017 local terms energy: -147.736942 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -437.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.790864 (E_RNA) where: Base-Base interactions energy: -308.736 where: short stacking energy: -132.411 Base-Backbone interact. energy: 5.141 local terms energy: -135.196056 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -24.039 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -430.012643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.012643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.373077 (E_RNA) where: Base-Base interactions energy: -293.977 where: short stacking energy: -127.341 Base-Backbone interact. energy: 0.954 local terms energy: -138.350016 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -705.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.090234 (E_RNA) where: Base-Base interactions energy: -502.218 where: short stacking energy: -228.726 Base-Backbone interact. energy: 1.165 local terms energy: -206.036334 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -56.722 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -697.540984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.540984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.545714 (E_RNA) where: Base-Base interactions energy: -497.132 where: short stacking energy: -207.844 Base-Backbone interact. energy: -0.889 local terms energy: -201.524995 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -57.505 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -612.443498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.781793 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -176.155 Base-Backbone interact. energy: 1.683 local terms energy: -185.851666 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -45.744 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -616.206875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.206875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637661 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -192.188 Base-Backbone interact. energy: 0.683 local terms energy: -196.593670 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 1.431 (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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -552.479926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518255 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.171 local terms energy: -170.461475 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -549.408492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629062 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -169.489 Base-Backbone interact. energy: 0.946 local terms energy: -184.096866 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 3.221 (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: 34 Temperature: 1.200000 Total energy: -506.285091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.285091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826404 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -144.710 Base-Backbone interact. energy: 1.596 local terms energy: -169.118714 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -33.281 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -481.052130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.712045 (E_RNA) where: Base-Base interactions energy: -329.308 where: short stacking energy: -145.081 Base-Backbone interact. energy: 1.199 local terms energy: -153.603367 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -452.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705407 (E_RNA) where: Base-Base interactions energy: -303.022 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.142 local terms energy: -149.540972 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -431.387737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.387737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826609 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -129.695 Base-Backbone interact. energy: -1.830 local terms energy: -133.590126 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -707.583061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.583061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.268332 (E_RNA) where: Base-Base interactions energy: -496.405 where: short stacking energy: -220.951 Base-Backbone interact. energy: -0.150 local terms energy: -213.712738 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -60.627 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -686.803003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.803003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.904549 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -214.951 Base-Backbone interact. energy: 1.362 local terms energy: -197.434886 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -58.770 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -614.752244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.730864 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -194.629 Base-Backbone interact. energy: -0.879 local terms energy: -201.214216 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -611.890977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553816 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.868 local terms energy: -180.242872 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.467 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -536.745291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.928316 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.260 local terms energy: -169.230669 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -548.291878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087906 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -163.122 Base-Backbone interact. energy: 2.416 local terms energy: -176.071844 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 2.796 (S_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: 35 Temperature: 1.200000 Total energy: -505.387692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.387692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791142 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.221 local terms energy: -154.676512 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -29.962 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: 35 Temperature: 1.250000 Total energy: -498.063289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293579 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -150.679 Base-Backbone interact. energy: 0.482 local terms energy: -162.530940 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -38.448 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: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -453.466953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.909209 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.476 local terms energy: -147.600681 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -25.285 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -427.275108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.275108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.519593 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -122.251 Base-Backbone interact. energy: 0.451 local terms energy: -124.299941 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -700.256506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.256506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.076246 (E_RNA) where: Base-Base interactions energy: -487.583 where: short stacking energy: -216.102 Base-Backbone interact. energy: -0.225 local terms energy: -215.267841 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -57.455 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -695.817381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.533275 (E_RNA) where: Base-Base interactions energy: -483.995 where: short stacking energy: -202.799 Base-Backbone interact. energy: -0.683 local terms energy: -212.855784 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -59.964 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -636.545795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.545795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.712783 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -195.128 Base-Backbone interact. energy: -1.069 local terms energy: -193.790164 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.642 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -596.629917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240368 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -185.337 Base-Backbone interact. energy: -0.129 local terms energy: -191.138545 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -534.537137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.609322 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.409 local terms energy: -159.416751 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -45.261 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -505.313604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384643 (E_RNA) where: Base-Base interactions energy: -355.004 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.550 local terms energy: -149.830231 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -494.905285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.905285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406582 (E_RNA) where: Base-Base interactions energy: -340.283 where: short stacking energy: -153.760 Base-Backbone interact. energy: 2.168 local terms energy: -157.291212 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -32.749 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -486.760566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179594 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.686 local terms energy: -146.458656 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -457.264092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.264092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756937 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -151.970 Base-Backbone interact. energy: -1.728 local terms energy: -134.130861 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -438.761157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.761157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.537934 (E_RNA) where: Base-Base interactions energy: -298.033 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.249 local terms energy: -141.256444 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -34.007 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -701.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.155813 (E_RNA) where: Base-Base interactions energy: -491.897 where: short stacking energy: -221.704 Base-Backbone interact. energy: -0.422 local terms energy: -210.836685 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -65.202 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -698.101845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.101845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.661357 (E_RNA) where: Base-Base interactions energy: -479.869 where: short stacking energy: -209.361 Base-Backbone interact. energy: -1.127 local terms energy: -219.665048 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -631.153054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.153054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.086978 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -195.345 Base-Backbone interact. energy: -0.279 local terms energy: -186.600549 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -52.730 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -608.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240736 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -183.543 Base-Backbone interact. energy: -0.908 local terms energy: -193.913813 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -50.201 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -547.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885416 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -164.568 Base-Backbone interact. energy: 0.043 local terms energy: -179.110049 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 3.569 (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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -508.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.782002 (E_RNA) where: Base-Base interactions energy: -339.050 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.373 local terms energy: -169.358852 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -39.177 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -500.702704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172742 (E_RNA) where: Base-Base interactions energy: -339.107 where: short stacking energy: -143.139 Base-Backbone interact. energy: -1.055 local terms energy: -161.010829 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -482.171730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.171730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.795845 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.359 local terms energy: -156.423612 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -32.867 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -473.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583042 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -152.321 Base-Backbone interact. energy: 0.364 local terms energy: -145.059341 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -28.350 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -437.014158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.014158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.715393 (E_RNA) where: Base-Base interactions energy: -297.969 where: short stacking energy: -138.606 Base-Backbone interact. energy: 0.818 local terms energy: -140.563697 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -33.920 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -706.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.294717 (E_RNA) where: Base-Base interactions energy: -493.287 where: short stacking energy: -211.281 Base-Backbone interact. energy: -1.195 local terms energy: -213.812554 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -697.847112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.847112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.802344 (E_RNA) where: Base-Base interactions energy: -482.239 where: short stacking energy: -215.261 Base-Backbone interact. energy: -1.284 local terms energy: -216.279265 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -65.457 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -627.025782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.025782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.404973 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -197.843 Base-Backbone interact. energy: 3.289 local terms energy: -199.480095 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -51.921 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -600.382676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.027748 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -196.194 Base-Backbone interact. energy: -0.322 local terms energy: -191.177095 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -49.509 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -525.070208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194977 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -172.537 Base-Backbone interact. energy: -1.038 local terms energy: -173.048101 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -48.180 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -542.971044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627845 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.197 local terms energy: -181.769083 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 3.657 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.025901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.025901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568300 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.226 local terms energy: -166.327838 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 2.542 (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: 38 Temperature: 1.250000 Total energy: -473.411607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.838572 (E_RNA) where: Base-Base interactions energy: -316.033 where: short stacking energy: -132.959 Base-Backbone interact. energy: 0.912 local terms energy: -158.717717 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -451.782953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.782953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227451 (E_RNA) where: Base-Base interactions energy: -315.380 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.331 local terms energy: -137.516806 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -22.835 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: 38 Temperature: 1.350000 Total energy: -420.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.011426 (E_RNA) where: Base-Base interactions energy: -281.467 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.874 local terms energy: -140.670522 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -694.728683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.728683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.671047 (E_RNA) where: Base-Base interactions energy: -492.559 where: short stacking energy: -215.806 Base-Backbone interact. energy: -1.169 local terms energy: -202.943966 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -57.460 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -683.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.043517 (E_RNA) where: Base-Base interactions energy: -472.468 where: short stacking energy: -214.794 Base-Backbone interact. energy: -0.151 local terms energy: -212.424458 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -55.926 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -617.828946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.435639 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -197.215 Base-Backbone interact. energy: 1.702 local terms energy: -179.571778 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. 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: -601.223673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678350 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -183.791 Base-Backbone interact. energy: 0.391 local terms energy: -189.414093 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -49.693 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.105379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075238 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -168.619 Base-Backbone interact. energy: 1.409 local terms energy: -183.353027 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 2.970 (S_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: 39 Temperature: 1.150000 Total energy: -551.632710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184288 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.727 local terms energy: -150.477230 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -517.196869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025463 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -172.024 Base-Backbone interact. energy: 0.211 local terms energy: -177.920168 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 3.829 (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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -483.095188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631777 (E_RNA) where: Base-Base interactions energy: -332.223 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.940 local terms energy: -150.468832 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -24.861 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -474.884419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.000693 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.433 local terms energy: -152.492255 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -423.034384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.034384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.140648 (E_RNA) where: Base-Base interactions energy: -286.157 where: short stacking energy: -114.608 Base-Backbone interact. energy: -1.085 local terms energy: -136.898486 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -17.847 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -704.014268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.014268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.219478 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -216.093 Base-Backbone interact. energy: 0.279 local terms energy: -209.904421 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -690.094720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.094720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.307107 (E_RNA) where: Base-Base interactions energy: -477.347 where: short stacking energy: -200.922 Base-Backbone interact. energy: -0.250 local terms energy: -214.710504 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -627.774357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.774357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.783056 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.242 local terms energy: -202.614484 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -615.032665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.032665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.067410 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -185.985 Base-Backbone interact. energy: -0.730 local terms energy: -190.698697 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -549.856419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815401 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -171.824 Base-Backbone interact. energy: 1.048 local terms energy: -162.760576 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -36.113 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -511.994795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770574 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.496 local terms energy: -166.759656 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 2.776 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -526.074158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.074158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171365 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.373 local terms energy: -163.164409 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -476.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926498 (E_RNA) where: Base-Base interactions energy: -319.168 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.256 local terms energy: -159.501726 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -29.203 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -505.584419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913914 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.522 local terms energy: -145.969465 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -447.837546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.560472 (E_RNA) where: Base-Base interactions energy: -316.481 where: short stacking energy: -129.514 Base-Backbone interact. energy: -1.117 local terms energy: -130.961714 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -721.201524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.201524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.599105 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -217.301 Base-Backbone interact. energy: -0.859 local terms energy: -228.591941 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -57.451 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -683.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.074788 (E_RNA) where: Base-Base interactions energy: -473.452 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.315 local terms energy: -211.307815 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -64.193 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -637.663274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.060193 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.344 local terms energy: -191.259697 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.252 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -621.850079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.850079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.293512 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.687 local terms energy: -190.532252 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -561.575569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984705 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -182.669 Base-Backbone interact. energy: -1.239 local terms energy: -179.495154 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.987 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -537.031797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524183 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -154.516 Base-Backbone interact. energy: -1.299 local terms energy: -163.368745 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -39.015 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -503.349240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514745 (E_RNA) where: Base-Base interactions energy: -335.014 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.315 local terms energy: -170.185939 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -482.482068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.482068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996218 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.081 local terms energy: -144.554361 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -461.956479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485676 (E_RNA) where: Base-Base interactions energy: -313.696 where: short stacking energy: -136.783 Base-Backbone interact. energy: 0.144 local terms energy: -148.933263 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -444.334841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.334841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.984172 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.709 local terms energy: -126.922524 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -701.130958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.772428 (E_RNA) where: Base-Base interactions energy: -483.344 where: short stacking energy: -216.600 Base-Backbone interact. energy: -1.204 local terms energy: -218.223756 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -62.571 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -693.593165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.593165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.037988 (E_RNA) where: Base-Base interactions energy: -474.502 where: short stacking energy: -200.248 Base-Backbone interact. energy: -0.782 local terms energy: -220.754250 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -56.716 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -649.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.615189 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -187.292 Base-Backbone interact. energy: -0.475 local terms energy: -219.691706 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -53.835 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -622.795764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.795764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.623202 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -168.903 Base-Backbone interact. energy: -1.866 local terms energy: -196.230460 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -560.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669293 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -171.582 Base-Backbone interact. energy: 0.001 local terms energy: -171.771954 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -572.372282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402930 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.855 local terms energy: -204.232044 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -496.363168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578099 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.176 local terms energy: -158.910549 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -36.443 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -504.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711181 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -159.749 Base-Backbone interact. energy: -1.876 local terms energy: -170.694088 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 2.916 (S_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: 42 Temperature: 1.300000 Total energy: -473.117810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.117810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.340894 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -140.129 Base-Backbone interact. energy: 1.134 local terms energy: -134.429933 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -443.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947993 (E_RNA) where: Base-Base interactions energy: -294.034 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.048 local terms energy: -151.865755 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -24.241 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -696.144043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.775362 (E_RNA) where: Base-Base interactions energy: -482.789 where: short stacking energy: -213.509 Base-Backbone interact. energy: -0.584 local terms energy: -214.402408 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -64.089 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -688.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.852688 (E_RNA) where: Base-Base interactions energy: -478.159 where: short stacking energy: -207.339 Base-Backbone interact. energy: -0.962 local terms energy: -210.731780 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -58.398 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -649.384510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.384510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.684668 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -177.796 Base-Backbone interact. energy: -0.955 local terms energy: -196.669217 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -617.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.493675 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -180.368 Base-Backbone interact. energy: -0.242 local terms energy: -184.942487 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -536.148481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.148481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747979 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.490 local terms energy: -176.280182 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -541.538196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106948 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.806 local terms energy: -172.081505 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -47.989 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.367966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.040478 (E_RNA) where: Base-Base interactions energy: -328.680 where: short stacking energy: -145.472 Base-Backbone interact. energy: 3.977 local terms energy: -163.337367 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 2.673 (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: 43 Temperature: 1.250000 Total energy: -477.842095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.380083 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.508 local terms energy: -154.825439 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -28.831 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -441.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385299 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -127.397 Base-Backbone interact. energy: 4.821 local terms energy: -139.945079 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -22.342 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -439.944036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.944036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.893628 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -132.891 Base-Backbone interact. energy: 1.016 local terms energy: -137.705222 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -696.792725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.233301 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -200.646 Base-Backbone interact. energy: -0.340 local terms energy: -211.814537 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -61.615 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -696.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.470264 (E_RNA) where: Base-Base interactions energy: -487.151 where: short stacking energy: -207.249 Base-Backbone interact. energy: -0.858 local terms energy: -210.460949 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -627.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.273791 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -193.636 Base-Backbone interact. energy: -0.826 local terms energy: -203.307659 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -657.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.625419 (E_RNA) where: Base-Base interactions energy: -464.251 where: short stacking energy: -178.120 Base-Backbone interact. energy: -1.174 local terms energy: -192.200642 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -590.418212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712736 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.041 local terms energy: -191.491929 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -575.550471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695204 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -166.001 Base-Backbone interact. energy: 0.431 local terms energy: -178.203267 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -46.376 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -473.932925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.932925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.502084 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.570 local terms energy: -166.973319 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -32.913 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -479.879823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.114811 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.496 local terms energy: -170.583327 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -452.743486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.825074 (E_RNA) where: Base-Base interactions energy: -301.754 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.803 local terms energy: -151.268133 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -449.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.041989 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.332 local terms energy: -140.193524 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -692.707767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.707767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.386003 (E_RNA) where: Base-Base interactions energy: -476.654 where: short stacking energy: -210.321 Base-Backbone interact. energy: -1.487 local terms energy: -216.244896 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -65.068 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: 45 Temperature: 0.950000 Total energy: -693.398753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.398753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.502766 (E_RNA) where: Base-Base interactions energy: -480.612 where: short stacking energy: -213.071 Base-Backbone interact. energy: -0.703 local terms energy: -214.187528 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 2.104 (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: 45 Temperature: 1.000000 Total energy: -625.374799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.374799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.221090 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.175 local terms energy: -201.975815 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -52.891 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -660.755027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.834435 (E_RNA) where: Base-Base interactions energy: -473.897 where: short stacking energy: -187.135 Base-Backbone interact. energy: -0.152 local terms energy: -187.786096 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.728 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -542.690762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156957 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.908 local terms energy: -181.368875 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -543.598009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.598009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123546 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.989 local terms energy: -163.763574 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -505.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569940 (E_RNA) where: Base-Base interactions energy: -341.004 where: short stacking energy: -135.091 Base-Backbone interact. energy: 0.170 local terms energy: -164.735332 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.646517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.455856 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.489 local terms energy: -140.371381 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -31.179 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -438.540145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.540145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.042405 (E_RNA) where: Base-Base interactions energy: -297.354 where: short stacking energy: -130.744 Base-Backbone interact. energy: -1.123 local terms energy: -141.565163 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -29.757 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -435.998530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.998530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.567992 (E_RNA) where: Base-Base interactions energy: -284.247 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.551 local terms energy: -151.770237 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -699.793424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.793424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.727695 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -218.068 Base-Backbone interact. energy: -1.650 local terms energy: -212.985013 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -690.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.454615 (E_RNA) where: Base-Base interactions energy: -485.430 where: short stacking energy: -205.100 Base-Backbone interact. energy: 0.163 local terms energy: -207.188161 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -670.352853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.788416 (E_RNA) where: Base-Base interactions energy: -460.814 where: short stacking energy: -193.692 Base-Backbone interact. energy: -1.181 local terms energy: -208.793318 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -639.943984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.943984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.323990 (E_RNA) where: Base-Base interactions energy: -451.620 where: short stacking energy: -189.481 Base-Backbone interact. energy: 2.176 local terms energy: -192.880101 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -528.826478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.932435 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -153.135 Base-Backbone interact. energy: 0.200 local terms energy: -177.736516 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -550.450114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806998 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -170.093 Base-Backbone interact. energy: -2.391 local terms energy: -173.219352 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 2.357 (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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -478.389981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.364339 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.642 local terms energy: -152.602912 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -485.024265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.024265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.117262 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.450 local terms energy: -153.399306 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -34.453 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -441.051190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.051190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.020494 (E_RNA) where: Base-Base interactions energy: -291.807 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.733 local terms energy: -149.480215 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -444.555712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.555712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.531589 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.267 local terms energy: -143.915827 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -687.034061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.034061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.141394 (E_RNA) where: Base-Base interactions energy: -478.838 where: short stacking energy: -212.353 Base-Backbone interact. energy: -2.153 local terms energy: -208.150823 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -59.429 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -690.082535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.082535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.047928 (E_RNA) where: Base-Base interactions energy: -483.252 where: short stacking energy: -202.341 Base-Backbone interact. energy: 0.812 local terms energy: -209.607349 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -63.986 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -666.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534317 (E_RNA) where: Base-Base interactions energy: -460.050 where: short stacking energy: -196.535 Base-Backbone interact. energy: 2.390 local terms energy: -209.874069 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -58.072 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -627.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.075896 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -184.470 Base-Backbone interact. energy: 0.743 local terms energy: -191.562246 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.798044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278164 (E_RNA) where: Base-Base interactions energy: -366.824 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.969 local terms energy: -161.485413 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -553.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372561 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -166.438 Base-Backbone interact. energy: 0.026 local terms energy: -175.608685 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -39.647 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -498.354551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.354551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539604 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -145.054 Base-Backbone interact. energy: -1.055 local terms energy: -168.146007 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.126 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.340545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669109 (E_RNA) where: Base-Base interactions energy: -319.625 where: short stacking energy: -129.925 Base-Backbone interact. energy: -1.180 local terms energy: -148.864692 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -504.110381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.110381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.065134 (E_RNA) where: Base-Base interactions energy: -340.381 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.821 local terms energy: -164.862612 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -33.234 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -441.637125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453618 (E_RNA) where: Base-Base interactions energy: -301.951 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.133 local terms energy: -140.369449 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -34.162 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -696.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.226738 (E_RNA) where: Base-Base interactions energy: -484.063 where: short stacking energy: -214.308 Base-Backbone interact. energy: -2.102 local terms energy: -213.062218 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -700.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.211055 (E_RNA) where: Base-Base interactions energy: -484.199 where: short stacking energy: -210.610 Base-Backbone interact. energy: 1.774 local terms energy: -219.785646 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 1.776 (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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -637.861040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.861040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.257749 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.809 local terms energy: -197.178160 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -652.142969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.178333 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -192.713 Base-Backbone interact. energy: -0.505 local terms energy: -208.545672 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -569.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596214 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.310 local terms energy: -180.116123 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 3.153 (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: 48 Temperature: 1.150000 Total energy: -508.084063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.084063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493976 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -161.559 Base-Backbone interact. energy: 1.307 local terms energy: -166.718059 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -492.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716214 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.488 local terms energy: -158.753394 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -524.388310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605211 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -152.604 Base-Backbone interact. energy: -1.036 local terms energy: -158.326772 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -469.100981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.100981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041260 (E_RNA) where: Base-Base interactions energy: -320.494 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.317 local terms energy: -151.230738 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 2.940 (S_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: 48 Temperature: 1.350000 Total energy: -449.852003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.095340 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -122.054 Base-Backbone interact. energy: 3.637 local terms energy: -143.904953 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -698.191500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.191500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.478528 (E_RNA) where: Base-Base interactions energy: -481.313 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.776 local terms energy: -218.389491 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -676.963701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.963701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.922823 (E_RNA) where: Base-Base interactions energy: -470.237 where: short stacking energy: -187.186 Base-Backbone interact. energy: -1.536 local terms energy: -207.150259 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -55.157 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: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -636.897455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.897455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.728749 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -198.312 Base-Backbone interact. energy: -2.024 local terms energy: -192.845517 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -46.645 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -661.403805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.403805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.772119 (E_RNA) where: Base-Base interactions energy: -467.896 where: short stacking energy: -196.365 Base-Backbone interact. energy: -1.871 local terms energy: -192.005306 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -539.846916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.846916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708089 (E_RNA) where: Base-Base interactions energy: -362.726 where: short stacking energy: -163.023 Base-Backbone interact. energy: -1.393 local terms energy: -177.588981 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.352 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.283521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.877720 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -164.934 Base-Backbone interact. energy: 1.336 local terms energy: -178.374185 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -41.783 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -476.466490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098968 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.080 local terms energy: -166.584004 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -26.882 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -479.577156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.577156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106514 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.798 local terms energy: -166.030978 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -461.923360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.199043 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.955 local terms energy: -155.473664 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -31.782 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -447.876133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.529735 (E_RNA) where: Base-Base interactions energy: -300.199 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.712 local terms energy: -147.618729 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -32.679 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: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -707.410476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819104 (E_RNA) where: Base-Base interactions energy: -486.501 where: short stacking energy: -207.230 Base-Backbone interact. energy: -1.774 local terms energy: -221.543979 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -61.303 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -690.493975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.493975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.261256 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -204.052 Base-Backbone interact. energy: -0.255 local terms energy: -209.442262 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -56.054 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -644.301675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.301675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.531255 (E_RNA) where: Base-Base interactions energy: -453.436 where: short stacking energy: -197.404 Base-Backbone interact. energy: -0.532 local terms energy: -193.562816 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 3.230 (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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -673.409285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.409285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.228131 (E_RNA) where: Base-Base interactions energy: -476.345 where: short stacking energy: -206.409 Base-Backbone interact. energy: -0.772 local terms energy: -197.110503 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -517.981257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.663270 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -157.804 Base-Backbone interact. energy: -1.394 local terms energy: -166.917944 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -30.388 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -528.514348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869311 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.551 local terms energy: -160.032874 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -487.661960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358633 (E_RNA) where: Base-Base interactions energy: -322.718 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.525 local terms energy: -167.115735 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 2.697 (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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -476.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675080 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -156.206 Base-Backbone interact. energy: 1.069 local terms energy: -150.522346 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -431.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.050695 (E_RNA) where: Base-Base interactions energy: -290.402 where: short stacking energy: -112.361 Base-Backbone interact. energy: 0.261 local terms energy: -142.910147 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -21.004 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -427.862781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.113286 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.484 local terms energy: -157.179254 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 2.251 (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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -707.135791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.135791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.117135 (E_RNA) where: Base-Base interactions energy: -495.092 where: short stacking energy: -203.351 Base-Backbone interact. energy: -0.619 local terms energy: -213.406451 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -64.737 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -682.024257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.024257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.259472 (E_RNA) where: Base-Base interactions energy: -484.847 where: short stacking energy: -197.454 Base-Backbone interact. energy: -1.059 local terms energy: -198.353903 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -631.983320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.983320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.994847 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -181.887 Base-Backbone interact. energy: -0.615 local terms energy: -194.349794 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -52.406 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -688.452685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.429651 (E_RNA) where: Base-Base interactions energy: -484.769 where: short stacking energy: -206.084 Base-Backbone interact. energy: -0.329 local terms energy: -204.331726 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -61.853 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -524.383389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.383389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587678 (E_RNA) where: Base-Base interactions energy: -350.780 where: short stacking energy: -157.584 Base-Backbone interact. energy: 0.914 local terms energy: -174.721518 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -512.408365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475862 (E_RNA) where: Base-Base interactions energy: -340.832 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.383 local terms energy: -172.260959 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -35.327 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -495.063529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.063529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.846686 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -145.082 Base-Backbone interact. energy: 0.479 local terms energy: -162.755972 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 3.783 (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: 51 Temperature: 1.250000 Total energy: -490.502081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.502081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542544 (E_RNA) where: Base-Base interactions energy: -331.219 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.533 local terms energy: -160.790354 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -438.851217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.851217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.298333 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -136.704 Base-Backbone interact. energy: 0.846 local terms energy: -141.240099 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.806 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -435.621044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.588741 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.377 local terms energy: -150.475927 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -708.139942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.139942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910495 (E_RNA) where: Base-Base interactions energy: -491.037 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.717 local terms energy: -218.156980 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -693.306864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.306864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.648027 (E_RNA) where: Base-Base interactions energy: -491.163 where: short stacking energy: -200.122 Base-Backbone interact. energy: -1.970 local terms energy: -202.514898 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -687.495379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.495379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.114751 (E_RNA) where: Base-Base interactions energy: -486.851 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.316 local terms energy: -200.947363 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -619.686870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.686870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370279 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -180.512 Base-Backbone interact. energy: 0.059 local terms energy: -189.162642 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.242 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -526.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070420 (E_RNA) where: Base-Base interactions energy: -363.013 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.365 local terms energy: -163.693178 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -502.562859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.562859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149357 (E_RNA) where: Base-Base interactions energy: -326.442 where: short stacking energy: -153.077 Base-Backbone interact. energy: 1.336 local terms energy: -178.043233 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -33.893 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -476.786068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.786068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.319124 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.238 local terms energy: -159.458288 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.542 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -476.934599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191160 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.575 local terms energy: -127.043587 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -469.394407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.394407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294986 (E_RNA) where: Base-Base interactions energy: -311.830 where: short stacking energy: -124.585 Base-Backbone interact. energy: 0.394 local terms energy: -159.858334 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 1.901 (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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -432.697917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.697917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152649 (E_RNA) where: Base-Base interactions energy: -295.466 where: short stacking energy: -130.793 Base-Backbone interact. energy: 0.828 local terms energy: -140.514818 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -692.980055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.980055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.407129 (E_RNA) where: Base-Base interactions energy: -474.982 where: short stacking energy: -200.645 Base-Backbone interact. energy: -0.174 local terms energy: -220.250563 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 2.427 (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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -687.418102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.418102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.096508 (E_RNA) where: Base-Base interactions energy: -488.359 where: short stacking energy: -196.945 Base-Backbone interact. energy: -1.444 local terms energy: -198.293494 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -693.089439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.089439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.450625 (E_RNA) where: Base-Base interactions energy: -489.819 where: short stacking energy: -199.892 Base-Backbone interact. energy: 0.038 local terms energy: -205.670006 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -623.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.099168 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -191.829 Base-Backbone interact. energy: -0.577 local terms energy: -184.575239 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -533.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149348 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -164.458 Base-Backbone interact. energy: -1.896 local terms energy: -160.162015 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -40.445 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -483.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039513 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -148.053 Base-Backbone interact. energy: 0.269 local terms energy: -159.232763 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -495.602266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.992636 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.370 local terms energy: -168.428480 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -33.616 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -480.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671540 (E_RNA) where: Base-Base interactions energy: -319.357 where: short stacking energy: -148.644 Base-Backbone interact. energy: 0.265 local terms energy: -162.580289 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -34.702 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -477.445033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.445033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577062 (E_RNA) where: Base-Base interactions energy: -324.532 where: short stacking energy: -159.457 Base-Backbone interact. energy: 1.087 local terms energy: -156.131554 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -37.940 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -442.785818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515805 (E_RNA) where: Base-Base interactions energy: -293.816 where: short stacking energy: -138.529 Base-Backbone interact. energy: 2.744 local terms energy: -152.443907 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -708.352773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.646208 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -222.264 Base-Backbone interact. energy: -0.601 local terms energy: -212.747466 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 2.293 (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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -687.056890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.056890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.041776 (E_RNA) where: Base-Base interactions energy: -482.715 where: short stacking energy: -198.629 Base-Backbone interact. energy: -0.530 local terms energy: -205.797005 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -53.213 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -683.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.239810 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -202.792 Base-Backbone interact. energy: -1.939 local terms energy: -189.971806 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.136 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -605.237033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002324 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.778 local terms energy: -187.210273 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -529.025650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.025650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488160 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -149.651 Base-Backbone interact. energy: -1.135 local terms energy: -174.256402 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -496.195468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.195468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.372032 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -146.944 Base-Backbone interact. energy: -1.565 local terms energy: -159.378813 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -503.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650846 (E_RNA) where: Base-Base interactions energy: -326.680 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.275 local terms energy: -176.696085 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -487.383507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669765 (E_RNA) where: Base-Base interactions energy: -333.766 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.245 local terms energy: -153.658653 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -26.840 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -444.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.066984 (E_RNA) where: Base-Base interactions energy: -301.975 where: short stacking energy: -123.903 Base-Backbone interact. energy: 3.497 local terms energy: -146.588509 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -444.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355566 (E_RNA) where: Base-Base interactions energy: -298.902 where: short stacking energy: -116.538 Base-Backbone interact. energy: -1.401 local terms energy: -145.052030 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -715.609097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.609097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.788150 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -222.252 Base-Backbone interact. energy: -0.249 local terms energy: -216.596668 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -64.378 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -680.637110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.637110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.583984 (E_RNA) where: Base-Base interactions energy: -482.982 where: short stacking energy: -205.722 Base-Backbone interact. energy: -0.370 local terms energy: -200.231526 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -55.686 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -664.616603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.616603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.393064 (E_RNA) where: Base-Base interactions energy: -461.739 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.822 local terms energy: -202.832160 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -48.642 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -591.579966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947060 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.186 local terms energy: -180.693200 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -42.839 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -544.735403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028050 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -165.111 Base-Backbone interact. energy: -1.697 local terms energy: -175.470551 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -500.353902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638020 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.781 local terms energy: -171.509707 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.499041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.697786 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.302 local terms energy: -154.140467 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.875 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -477.780302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.855807 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.110 local terms energy: -164.204583 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -459.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020440 (E_RNA) where: Base-Base interactions energy: -313.621 where: short stacking energy: -129.628 Base-Backbone interact. energy: 1.788 local terms energy: -149.187689 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -445.433843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.433843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737017 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.505 local terms energy: -138.514509 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -689.227061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.227061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.410500 (E_RNA) where: Base-Base interactions energy: -487.533 where: short stacking energy: -216.563 Base-Backbone interact. energy: -0.596 local terms energy: -203.282116 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -58.318 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -696.151031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.815983 (E_RNA) where: Base-Base interactions energy: -490.743 where: short stacking energy: -204.833 Base-Backbone interact. energy: 1.707 local terms energy: -208.780001 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -55.364 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -690.204530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.512506 (E_RNA) where: Base-Base interactions energy: -480.476 where: short stacking energy: -208.826 Base-Backbone interact. energy: -0.235 local terms energy: -210.800706 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -55.571 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -605.618398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233650 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -176.588 Base-Backbone interact. energy: 4.127 local terms energy: -186.200729 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -502.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.044283 (E_RNA) where: Base-Base interactions energy: -327.256 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.270 local terms energy: -175.518915 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -521.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583481 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.662 local terms energy: -160.559622 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.577 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.363247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.363247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.818259 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -159.315 Base-Backbone interact. energy: -1.187 local terms energy: -156.037225 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -36.068 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -515.763457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.763457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209657 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -145.542 Base-Backbone interact. energy: 0.274 local terms energy: -168.096096 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -471.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640573 (E_RNA) where: Base-Base interactions energy: -316.735 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.577 local terms energy: -155.327793 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -436.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.585628 (E_RNA) where: Base-Base interactions energy: -287.047 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.298 local terms energy: -149.240526 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -690.461196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.461196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.619359 (E_RNA) where: Base-Base interactions energy: -473.171 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.250 local terms energy: -219.198314 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 2.158 (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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -689.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.098799 (E_RNA) where: Base-Base interactions energy: -484.594 where: short stacking energy: -203.889 Base-Backbone interact. energy: 0.433 local terms energy: -207.937210 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -55.244 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -670.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.872868 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.759 local terms energy: -212.583851 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -54.391 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -602.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245172 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -195.823 Base-Backbone interact. energy: -1.811 local terms energy: -186.273613 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -523.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896286 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.767 local terms energy: -174.000756 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -36.041 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: 57 Temperature: 1.150000 Total energy: -503.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235043 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.868 local terms energy: -160.734143 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.389860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717203 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -157.993 Base-Backbone interact. energy: 1.173 local terms energy: -157.797128 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -466.084035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.084035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708860 (E_RNA) where: Base-Base interactions energy: -320.403 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.853 local terms energy: -147.453198 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -21.454 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -461.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961960 (E_RNA) where: Base-Base interactions energy: -309.301 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.253 local terms energy: -153.407303 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -31.922 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -436.895066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.895066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.693497 (E_RNA) where: Base-Base interactions energy: -296.751 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.278 local terms energy: -140.664873 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.846 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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -699.044537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.044537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.668979 (E_RNA) where: Base-Base interactions energy: -486.954 where: short stacking energy: -215.710 Base-Backbone interact. energy: 1.894 local terms energy: -216.608721 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -684.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.141449 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -207.371 Base-Backbone interact. energy: 0.433 local terms energy: -208.137279 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 1.844 (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: 58 Temperature: 1.000000 Total energy: -619.601314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.601314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.108240 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -182.475 Base-Backbone interact. energy: -1.083 local terms energy: -192.176031 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -44.442 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -665.660548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.660548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.248333 (E_RNA) where: Base-Base interactions energy: -464.672 where: short stacking energy: -191.954 Base-Backbone interact. energy: 1.126 local terms energy: -202.702473 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -55.967 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -531.186764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.826401 (E_RNA) where: Base-Base interactions energy: -358.474 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.082 local terms energy: -174.270588 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -33.986 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -498.026409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.026409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.217406 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -153.161 Base-Backbone interact. energy: 0.360 local terms energy: -173.768489 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 2.191 (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: 58 Temperature: 1.200000 Total energy: -480.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.059252 (E_RNA) where: Base-Base interactions energy: -315.904 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.078 local terms energy: -165.076770 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -482.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.699553 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.686 local terms energy: -140.227781 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -448.744620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.744620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.115159 (E_RNA) where: Base-Base interactions energy: -309.955 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.450 local terms energy: -138.710371 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -441.903989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.833057 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.478 local terms energy: -151.217627 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 3.929 (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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -717.689487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.358297 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -219.390 Base-Backbone interact. energy: -0.679 local terms energy: -217.885164 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -62.412 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -680.852011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.852011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.061389 (E_RNA) where: Base-Base interactions energy: -472.756 where: short stacking energy: -216.813 Base-Backbone interact. energy: 0.125 local terms energy: -210.429515 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -615.798077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.349341 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -191.477 Base-Backbone interact. energy: -0.738 local terms energy: -193.530024 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.256 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -661.448270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.448270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.165701 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -184.824 Base-Backbone interact. energy: -0.488 local terms energy: -200.393682 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -535.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336357 (E_RNA) where: Base-Base interactions energy: -361.817 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.116 local terms energy: -176.403247 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 2.383 (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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -503.842358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439988 (E_RNA) where: Base-Base interactions energy: -332.502 where: short stacking energy: -148.914 Base-Backbone interact. energy: 0.321 local terms energy: -172.259353 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -43.389 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -498.872688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181703 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -155.283 Base-Backbone interact. energy: -1.242 local terms energy: -154.900823 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -468.800872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.800872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660814 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -129.191 Base-Backbone interact. energy: -2.043 local terms energy: -165.842411 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -33.240 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -450.790491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.790491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078061 (E_RNA) where: Base-Base interactions energy: -292.048 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.466 local terms energy: -158.564300 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -443.581605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.581605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.063983 (E_RNA) where: Base-Base interactions energy: -301.909 where: short stacking energy: -140.509 Base-Backbone interact. energy: 0.483 local terms energy: -143.637276 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -33.465 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -718.380579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.380579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.746319 (E_RNA) where: Base-Base interactions energy: -504.033 where: short stacking energy: -214.113 Base-Backbone interact. energy: -0.428 local terms energy: -216.284915 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -60.855 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -684.140570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.140570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.990232 (E_RNA) where: Base-Base interactions energy: -478.982 where: short stacking energy: -219.819 Base-Backbone interact. energy: 0.619 local terms energy: -207.627295 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -60.269 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -698.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.622996 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -201.695 Base-Backbone interact. energy: -1.288 local terms energy: -195.988825 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.064 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -621.588531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775498 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -189.262 Base-Backbone interact. energy: -0.459 local terms energy: -201.105027 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.317 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.544162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152758 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.228 local terms energy: -177.399915 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -40.978 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -511.004510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067257 (E_RNA) where: Base-Base interactions energy: -349.287 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.854 local terms energy: -160.926951 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -529.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.894412 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -157.012 Base-Backbone interact. energy: -1.196 local terms energy: -175.747906 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -510.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460241 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -149.014 Base-Backbone interact. energy: 2.139 local terms energy: -160.316115 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -35.698 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -442.573147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.573147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493500 (E_RNA) where: Base-Base interactions energy: -293.880 where: short stacking energy: -119.026 Base-Backbone interact. energy: -1.438 local terms energy: -151.175372 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -442.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880221 (E_RNA) where: Base-Base interactions energy: -281.496 where: short stacking energy: -130.250 Base-Backbone interact. energy: 0.656 local terms energy: -165.040093 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -707.061930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.061930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.789005 (E_RNA) where: Base-Base interactions energy: -496.453 where: short stacking energy: -207.416 Base-Backbone interact. energy: -0.902 local terms energy: -211.434011 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -696.354659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.354659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.557800 (E_RNA) where: Base-Base interactions energy: -491.726 where: short stacking energy: -218.483 Base-Backbone interact. energy: -0.284 local terms energy: -206.548062 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 2.203 (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: 61 Temperature: 1.000000 Total energy: -694.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.933940 (E_RNA) where: Base-Base interactions energy: -480.975 where: short stacking energy: -212.512 Base-Backbone interact. energy: 2.049 local terms energy: -216.007924 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -58.368 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.017480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728618 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -181.387 Base-Backbone interact. energy: -0.051 local terms energy: -191.144526 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.648 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -588.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592036 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.865 local terms energy: -179.450941 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -542.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472080 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -167.531 Base-Backbone interact. energy: 1.520 local terms energy: -174.266109 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -498.709477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.709477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448706 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.204 local terms energy: -162.671531 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -37.826 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819817 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.896 local terms energy: -151.497023 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -479.534642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.805160 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.921 local terms energy: -145.826393 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -443.427735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.427735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717266 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.587 local terms energy: -145.703529 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -708.807814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.807814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384749 (E_RNA) where: Base-Base interactions energy: -493.364 where: short stacking energy: -220.885 Base-Backbone interact. energy: -0.461 local terms energy: -216.560333 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -61.561 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: 62 Temperature: 0.950000 Total energy: -690.444633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.444633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.381150 (E_RNA) where: Base-Base interactions energy: -480.371 where: short stacking energy: -204.365 Base-Backbone interact. energy: -0.973 local terms energy: -211.036560 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -680.315343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.315343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.803454 (E_RNA) where: Base-Base interactions energy: -466.426 where: short stacking energy: -201.832 Base-Backbone interact. energy: -0.510 local terms energy: -213.867964 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -62.459 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -552.269914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394757 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -172.377 Base-Backbone interact. energy: 0.427 local terms energy: -181.717884 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -43.502 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -570.744366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955818 (E_RNA) where: Base-Base interactions energy: -392.126 where: short stacking energy: -174.672 Base-Backbone interact. energy: 1.458 local terms energy: -182.287378 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -511.595432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050523 (E_RNA) where: Base-Base interactions energy: -341.531 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.498 local terms energy: -171.021320 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -40.609 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -513.117834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614482 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -160.522 Base-Backbone interact. energy: 0.183 local terms energy: -158.134240 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -35.156 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969285 (E_RNA) where: Base-Base interactions energy: -361.229 where: short stacking energy: -163.343 Base-Backbone interact. energy: 0.360 local terms energy: -156.100889 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -454.709347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969198 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -143.766 Base-Backbone interact. energy: 3.448 local terms energy: -137.024872 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.500 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -453.792143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.064431 (E_RNA) where: Base-Base interactions energy: -289.942 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.389 local terms energy: -163.733665 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -712.639147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.639147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.549077 (E_RNA) where: Base-Base interactions energy: -502.508 where: short stacking energy: -225.170 Base-Backbone interact. energy: -0.409 local terms energy: -211.631744 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -62.495 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -707.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.542377 (E_RNA) where: Base-Base interactions energy: -497.145 where: short stacking energy: -210.482 Base-Backbone interact. energy: -1.106 local terms energy: -210.291194 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -58.609 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -686.260709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.260709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.703040 (E_RNA) where: Base-Base interactions energy: -479.571 where: short stacking energy: -212.722 Base-Backbone interact. energy: -0.905 local terms energy: -208.227484 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 2.442 (S_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: 63 Temperature: 1.050000 Total energy: -604.952988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797373 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.566 local terms energy: -197.165591 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 1.844 (S_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: -541.171880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941052 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -157.018 Base-Backbone interact. energy: -1.182 local terms energy: -187.918922 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.769 (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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -528.183106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493932 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -164.266 Base-Backbone interact. energy: 0.089 local terms energy: -173.744889 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -493.067191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981647 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.696 local terms energy: -162.639564 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 2.914 (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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -447.965609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.311559 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -114.991 Base-Backbone interact. energy: 1.020 local terms energy: -159.354143 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 2.346 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -488.369547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.369547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006573 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.943 local terms energy: -153.341515 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -471.242604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.242604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.321219 (E_RNA) where: Base-Base interactions energy: -323.189 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.304 local terms energy: -147.828468 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -703.046647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.046647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.376573 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -202.263 Base-Backbone interact. energy: -1.601 local terms energy: -211.175680 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -53.633 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -692.167770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.167770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.866489 (E_RNA) where: Base-Base interactions energy: -483.151 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.032 local terms energy: -210.683555 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. 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: -675.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.307646 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -195.996 Base-Backbone interact. energy: 0.437 local terms energy: -215.338523 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -56.560 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -603.170949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027690 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -178.419 Base-Backbone interact. energy: 0.064 local terms energy: -199.063112 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.857 (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: 64 Temperature: 1.100000 Total energy: -540.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082416 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.069 local terms energy: -174.914523 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -43.981 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -523.199040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059239 (E_RNA) where: Base-Base interactions energy: -350.317 where: short stacking energy: -161.722 Base-Backbone interact. energy: 0.547 local terms energy: -175.289226 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -42.662 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -483.209693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638146 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -155.801 Base-Backbone interact. energy: 0.329 local terms energy: -161.975708 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -471.364338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.740093 (E_RNA) where: Base-Base interactions energy: -330.573 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.613 local terms energy: -142.554671 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 2.376 (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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -498.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611721 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.178 local terms energy: -165.681484 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -449.981217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.285504 (E_RNA) where: Base-Base interactions energy: -297.321 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.377 local terms energy: -153.588164 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -705.825361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.825361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.072827 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -212.075 Base-Backbone interact. energy: -0.944 local terms energy: -214.842623 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -701.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.154624 (E_RNA) where: Base-Base interactions energy: -488.638 where: short stacking energy: -207.204 Base-Backbone interact. energy: -0.300 local terms energy: -215.216197 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -678.419263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.419263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.725916 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -210.565 Base-Backbone interact. energy: 0.108 local terms energy: -198.461831 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -609.055034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400181 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -181.155 Base-Backbone interact. energy: -0.893 local terms energy: -196.690285 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -52.817 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -566.447388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228387 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -174.817 Base-Backbone interact. energy: 1.472 local terms energy: -186.990875 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -40.531 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -495.786791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.786791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.824672 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.643 local terms energy: -167.628845 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -500.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688808 (E_RNA) where: Base-Base interactions energy: -336.128 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.747 local terms energy: -165.813979 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -38.502 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -483.334791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427760 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.791 local terms energy: -154.333716 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -450.571138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.013965 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.925 local terms energy: -158.217623 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 5.443 (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: 65 Temperature: 1.350000 Total energy: -436.813257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.265146 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -122.527 Base-Backbone interact. energy: 1.665 local terms energy: -161.683998 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -26.562 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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -689.089764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.142633 (E_RNA) where: Base-Base interactions energy: -488.986 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.340 local terms energy: -201.816537 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -56.952 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -693.681208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.681208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232063 (E_RNA) where: Base-Base interactions energy: -496.382 where: short stacking energy: -206.592 Base-Backbone interact. energy: -2.059 local terms energy: -195.791445 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -680.746847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.746847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.009610 (E_RNA) where: Base-Base interactions energy: -478.825 where: short stacking energy: -203.855 Base-Backbone interact. energy: 0.147 local terms energy: -202.331406 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -641.580490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.580490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.293203 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -199.448 Base-Backbone interact. energy: -0.241 local terms energy: -189.259095 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -59.267 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -567.854846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476568 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -171.503 Base-Backbone interact. energy: 2.851 local terms energy: -180.753901 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.024 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -503.848302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.031209 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -146.481 Base-Backbone interact. energy: -1.495 local terms energy: -166.428193 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -502.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.529052 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -139.465 Base-Backbone interact. energy: -1.005 local terms energy: -163.404059 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -490.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.435046 (E_RNA) where: Base-Base interactions energy: -328.608 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.155 local terms energy: -163.671700 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -42.935 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -445.416806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781645 (E_RNA) where: Base-Base interactions energy: -308.198 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.468 local terms energy: -139.114800 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -457.893450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.893450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.547756 (E_RNA) where: Base-Base interactions energy: -309.021 where: short stacking energy: -139.737 Base-Backbone interact. energy: 1.493 local terms energy: -151.019983 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -30.157 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: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -695.353299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.353299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.125762 (E_RNA) where: Base-Base interactions energy: -490.050 where: short stacking energy: -209.693 Base-Backbone interact. energy: 0.188 local terms energy: -208.264117 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -59.810 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -696.706271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.706271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.991977 (E_RNA) where: Base-Base interactions energy: -501.754 where: short stacking energy: -208.383 Base-Backbone interact. energy: -0.082 local terms energy: -195.156677 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -673.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.410175 (E_RNA) where: Base-Base interactions energy: -461.244 where: short stacking energy: -202.956 Base-Backbone interact. energy: 0.295 local terms energy: -213.461456 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -59.688 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -618.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.571330 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -191.476 Base-Backbone interact. energy: -0.253 local terms energy: -190.608157 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -54.351 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -564.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652251 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -175.839 Base-Backbone interact. energy: 0.502 local terms energy: -196.070478 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 2.973 (S_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: 67 Temperature: 1.150000 Total energy: -504.618139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.618139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669194 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -150.250 Base-Backbone interact. energy: 0.594 local terms energy: -154.663605 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -26.888 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -478.231035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615389 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -155.402 Base-Backbone interact. energy: 0.860 local terms energy: -143.873891 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.066460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.066460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.733296 (E_RNA) where: Base-Base interactions energy: -332.602 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.205 local terms energy: -159.926156 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -35.213 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -453.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.804799 (E_RNA) where: Base-Base interactions energy: -310.320 where: short stacking energy: -140.514 Base-Backbone interact. energy: 1.427 local terms energy: -145.911404 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -480.448198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.533622 (E_RNA) where: Base-Base interactions energy: -332.917 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.402 local terms energy: -147.215041 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -701.802389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.802389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.236186 (E_RNA) where: Base-Base interactions energy: -489.923 where: short stacking energy: -213.453 Base-Backbone interact. energy: -0.593 local terms energy: -213.719412 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -58.502 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -675.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.663334 (E_RNA) where: Base-Base interactions energy: -474.238 where: short stacking energy: -189.615 Base-Backbone interact. energy: -0.647 local terms energy: -201.777897 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -49.755 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -694.101313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.883577 (E_RNA) where: Base-Base interactions energy: -485.018 where: short stacking energy: -204.814 Base-Backbone interact. energy: -0.587 local terms energy: -209.278669 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -60.727 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -613.454223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.481904 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.302 local terms energy: -186.562458 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 4.028 (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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -549.601238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022990 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -175.215 Base-Backbone interact. energy: 0.746 local terms energy: -180.127433 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -43.348 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -532.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966508 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -153.489 Base-Backbone interact. energy: -1.176 local terms energy: -159.013696 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -39.381 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -505.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009282 (E_RNA) where: Base-Base interactions energy: -337.708 where: short stacking energy: -156.161 Base-Backbone interact. energy: 1.050 local terms energy: -171.351274 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -41.252 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -463.771125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.771125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.222813 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -130.036 Base-Backbone interact. energy: 2.333 local terms energy: -162.113492 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -462.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.120971 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.482 local terms energy: -161.489806 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 2.952 (S_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: -463.238840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.238840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457551 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.856 local terms energy: -133.654600 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -718.181028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.181028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.007973 (E_RNA) where: Base-Base interactions energy: -497.602 where: short stacking energy: -217.362 Base-Backbone interact. energy: -0.400 local terms energy: -222.005750 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -62.658 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -682.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.737708 (E_RNA) where: Base-Base interactions energy: -501.707 where: short stacking energy: -211.523 Base-Backbone interact. energy: 0.591 local terms energy: -181.621123 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -53.883 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -680.602710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.602710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.448266 (E_RNA) where: Base-Base interactions energy: -489.437 where: short stacking energy: -207.967 Base-Backbone interact. energy: -1.895 local terms energy: -190.116442 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -601.063758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066490 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.799 local terms energy: -194.397064 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -47.460 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -523.869685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.869685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009161 (E_RNA) where: Base-Base interactions energy: -357.161 where: short stacking energy: -163.444 Base-Backbone interact. energy: -1.556 local terms energy: -168.292161 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -506.383518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754802 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.467 local terms energy: -168.516795 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -531.014317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804464 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.167 local terms energy: -150.447161 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -469.407745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.407745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.264777 (E_RNA) where: Base-Base interactions energy: -302.735 where: short stacking energy: -128.996 Base-Backbone interact. energy: 3.476 local terms energy: -173.005591 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -442.905397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.905397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190671 (E_RNA) where: Base-Base interactions energy: -302.576 where: short stacking energy: -125.454 Base-Backbone interact. energy: 0.200 local terms energy: -140.814231 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -427.640623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.640623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.074550 (E_RNA) where: Base-Base interactions energy: -287.264 where: short stacking energy: -121.182 Base-Backbone interact. energy: -1.188 local terms energy: -139.623076 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -18.923 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: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -710.436130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.552268 (E_RNA) where: Base-Base interactions energy: -506.501 where: short stacking energy: -218.670 Base-Backbone interact. energy: -0.955 local terms energy: -206.096405 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 3.116 (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: 70 Temperature: 0.950000 Total energy: -687.767603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.767603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118102 (E_RNA) where: Base-Base interactions energy: -491.670 where: short stacking energy: -198.741 Base-Backbone interact. energy: -0.555 local terms energy: -195.892324 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -672.546465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.546465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.652429 (E_RNA) where: Base-Base interactions energy: -469.759 where: short stacking energy: -180.593 Base-Backbone interact. energy: -0.406 local terms energy: -203.487376 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -54.517 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -607.113632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937870 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -177.012 Base-Backbone interact. energy: -0.312 local terms energy: -193.918759 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.620 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.963177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136027 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.207 local terms energy: -189.083404 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -41.006 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -493.473830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.566425 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.562 local terms energy: -160.074950 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -580.864468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343010 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -189.432 Base-Backbone interact. energy: -0.170 local terms energy: -178.607029 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.436 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -502.741783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.741783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000801 (E_RNA) where: Base-Base interactions energy: -341.939 where: short stacking energy: -162.004 Base-Backbone interact. energy: 2.510 local terms energy: -165.571284 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -39.685 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -440.989386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269526 (E_RNA) where: Base-Base interactions energy: -295.459 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.675 local terms energy: -146.135953 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -18.299 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -427.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.304915 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -120.808 Base-Backbone interact. energy: 1.126 local terms energy: -139.398821 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -21.111 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -712.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.822292 (E_RNA) where: Base-Base interactions energy: -503.135 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.256 local terms energy: -211.431282 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -675.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.635176 (E_RNA) where: Base-Base interactions energy: -473.692 where: short stacking energy: -193.476 Base-Backbone interact. energy: 0.055 local terms energy: -201.998535 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -675.705106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.705106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.363662 (E_RNA) where: Base-Base interactions energy: -472.515 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.606 local terms energy: -204.242133 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -60.578 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -623.349825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.349825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.109002 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -186.133 Base-Backbone interact. energy: -1.104 local terms energy: -197.315425 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -54.654 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -543.074844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932292 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -172.248 Base-Backbone interact. energy: 1.885 local terms energy: -171.684618 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -564.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424804 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.116 local terms energy: -186.825454 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -495.535458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619835 (E_RNA) where: Base-Base interactions energy: -328.280 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.519 local terms energy: -168.821276 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -484.950083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.950083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.892001 (E_RNA) where: Base-Base interactions energy: -327.422 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.268 local terms energy: -159.202120 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -31.579 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -463.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025168 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.171 local terms energy: -159.180285 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -430.811355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.811355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078912 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.639 local terms energy: -142.263904 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -703.922503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.684698 (E_RNA) where: Base-Base interactions energy: -493.388 where: short stacking energy: -217.816 Base-Backbone interact. energy: -0.134 local terms energy: -212.162769 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -58.158 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -706.459909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.459909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.961642 (E_RNA) where: Base-Base interactions energy: -492.065 where: short stacking energy: -204.074 Base-Backbone interact. energy: -1.380 local terms energy: -213.516727 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -56.430 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -682.844118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.844118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.718356 (E_RNA) where: Base-Base interactions energy: -458.825 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.400 local terms energy: -224.493021 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -59.176 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -621.340108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.340108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754769 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -191.769 Base-Backbone interact. energy: -0.663 local terms energy: -192.295217 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -586.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318661 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.698 local terms energy: -182.794101 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 1.793 (S_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: 72 Temperature: 1.150000 Total energy: -523.992311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034804 (E_RNA) where: Base-Base interactions energy: -349.575 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.122 local terms energy: -178.337682 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -504.167445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375775 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.911 local terms energy: -160.727103 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -478.214048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488967 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -133.096 Base-Backbone interact. energy: -1.214 local terms energy: -174.090565 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -456.876062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.876062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.471878 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -135.217 Base-Backbone interact. energy: 2.589 local terms energy: -129.597021 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -25.027 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -448.369902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.369902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.991543 (E_RNA) where: Base-Base interactions energy: -308.511 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.537 local terms energy: -141.943618 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -25.915 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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -698.707829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.707829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.445930 (E_RNA) where: Base-Base interactions energy: -477.791 where: short stacking energy: -214.258 Base-Backbone interact. energy: -3.689 local terms energy: -218.966207 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -60.278 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -689.518428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.518428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.721305 (E_RNA) where: Base-Base interactions energy: -482.205 where: short stacking energy: -198.615 Base-Backbone interact. energy: -0.207 local terms energy: -207.309487 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -59.975 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -682.411350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.411350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.298456 (E_RNA) where: Base-Base interactions energy: -478.259 where: short stacking energy: -205.608 Base-Backbone interact. energy: -0.206 local terms energy: -204.833613 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -54.705 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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -609.312407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.312407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803717 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -190.739 Base-Backbone interact. energy: -0.903 local terms energy: -198.784190 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 3.491 (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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -610.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357575 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -185.490 Base-Backbone interact. energy: -0.661 local terms energy: -187.286110 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.502 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -521.247384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555330 (E_RNA) where: Base-Base interactions energy: -350.598 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.502 local terms energy: -170.455072 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -34.669 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -506.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568726 (E_RNA) where: Base-Base interactions energy: -337.143 where: short stacking energy: -161.748 Base-Backbone interact. energy: 0.510 local terms energy: -172.935759 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 3.363 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -470.970697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.970697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.691811 (E_RNA) where: Base-Base interactions energy: -320.079 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.175 local terms energy: -154.437621 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -444.517649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.517649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961633 (E_RNA) where: Base-Base interactions energy: -277.485 where: short stacking energy: -124.524 Base-Backbone interact. energy: -1.431 local terms energy: -166.045104 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -477.417235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.417235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502505 (E_RNA) where: Base-Base interactions energy: -318.987 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.481 local terms energy: -160.034088 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -702.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.114826 (E_RNA) where: Base-Base interactions energy: -477.257 where: short stacking energy: -208.855 Base-Backbone interact. energy: -1.337 local terms energy: -227.520458 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 3.219 (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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -694.455659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.455659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535444 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -214.225 Base-Backbone interact. energy: 0.674 local terms energy: -211.508879 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -696.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.701826 (E_RNA) where: Base-Base interactions energy: -475.619 where: short stacking energy: -199.165 Base-Backbone interact. energy: 0.084 local terms energy: -222.167433 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -54.350 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -625.486468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.643475 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -197.100 Base-Backbone interact. energy: -0.166 local terms energy: -192.205390 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.922 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -551.812700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158610 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.207 local terms energy: -181.053777 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -40.025 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -589.392480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827258 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.674 local terms energy: -185.907772 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.960 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551698 (E_RNA) where: Base-Base interactions energy: -329.866 where: short stacking energy: -158.504 Base-Backbone interact. energy: 0.048 local terms energy: -172.733692 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.450 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.497918 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -139.453 Base-Backbone interact. energy: 0.285 local terms energy: -161.894800 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -466.628787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.319406 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.306 local terms energy: -150.610519 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -458.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997883 (E_RNA) where: Base-Base interactions energy: -315.239 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.208 local terms energy: -144.551117 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -29.818 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -706.846813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.846813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.435095 (E_RNA) where: Base-Base interactions energy: -506.257 where: short stacking energy: -219.321 Base-Backbone interact. energy: -0.528 local terms energy: -202.649765 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -57.330 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -697.011994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.321993 (E_RNA) where: Base-Base interactions energy: -495.393 where: short stacking energy: -207.946 Base-Backbone interact. energy: -0.343 local terms energy: -202.585660 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -58.668 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -681.035691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.035691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.547013 (E_RNA) where: Base-Base interactions energy: -476.944 where: short stacking energy: -211.231 Base-Backbone interact. energy: 5.252 local terms energy: -210.854887 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 1.511 (S_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: 75 Temperature: 1.050000 Total energy: -590.194654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291028 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -186.321 Base-Backbone interact. energy: -1.536 local terms energy: -172.951839 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -45.774 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -538.079202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.079202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209956 (E_RNA) where: Base-Base interactions energy: -360.986 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.614 local terms energy: -176.609748 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -36.242 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -574.767412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539734 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -180.488 Base-Backbone interact. energy: 0.642 local terms energy: -173.610506 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 2.772 (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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -491.148482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450318 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -136.413 Base-Backbone interact. energy: -1.319 local terms energy: -159.510978 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -501.890367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.320265 (E_RNA) where: Base-Base interactions energy: -333.823 where: short stacking energy: -151.249 Base-Backbone interact. energy: 2.173 local terms energy: -173.670975 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -463.211850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.380588 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.153 local terms energy: -150.020528 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.112 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -433.971742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.144455 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -123.341 Base-Backbone interact. energy: -1.548 local terms energy: -125.287800 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -694.643106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.643106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.561704 (E_RNA) where: Base-Base interactions energy: -478.525 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.266 local terms energy: -216.770182 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -688.423966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.423966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.188384 (E_RNA) where: Base-Base interactions energy: -474.313 where: short stacking energy: -200.318 Base-Backbone interact. energy: -0.688 local terms energy: -215.188160 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 1.764 (S_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: 76 Temperature: 1.000000 Total energy: -678.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.273247 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -214.670 Base-Backbone interact. energy: 2.149 local terms energy: -198.304414 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 2.205 (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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -580.013155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661493 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -165.645 Base-Backbone interact. energy: -1.568 local terms energy: -190.206994 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -42.969 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -581.559823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886583 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.127 local terms energy: -195.674096 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -517.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283611 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -158.994 Base-Backbone interact. energy: -1.096 local terms energy: -166.928630 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -33.829 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -493.261431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378627 (E_RNA) where: Base-Base interactions energy: -336.570 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.231 local terms energy: -161.577580 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -465.077742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414375 (E_RNA) where: Base-Base interactions energy: -324.330 where: short stacking energy: -139.203 Base-Backbone interact. energy: -2.235 local terms energy: -138.849998 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -436.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.108930 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.360 local terms energy: -140.259763 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -429.074276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.074276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.619190 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -127.571 Base-Backbone interact. energy: 4.587 local terms energy: -125.964406 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -21.374 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -690.191862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.191862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.870796 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -208.054 Base-Backbone interact. energy: -1.613 local terms energy: -206.291386 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -59.576 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -682.687660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.687660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.826963 (E_RNA) where: Base-Base interactions energy: -477.671 where: short stacking energy: -198.664 Base-Backbone interact. energy: -0.782 local terms energy: -206.373877 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 2.139 (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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -684.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.802110 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -202.040 Base-Backbone interact. energy: -0.838 local terms energy: -205.202086 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -61.513 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -596.850940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215026 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -188.705 Base-Backbone interact. energy: -0.560 local terms energy: -191.914024 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -550.474800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263893 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -165.673 Base-Backbone interact. energy: -1.372 local terms energy: -183.196092 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -42.076 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -513.763247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117263 (E_RNA) where: Base-Base interactions energy: -336.970 where: short stacking energy: -160.177 Base-Backbone interact. energy: 0.244 local terms energy: -181.391194 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -501.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866349 (E_RNA) where: Base-Base interactions energy: -350.217 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.778 local terms energy: -151.870736 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -27.620 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -475.378295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.378295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887107 (E_RNA) where: Base-Base interactions energy: -333.499 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.571 local terms energy: -141.817753 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -27.425 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -452.315689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.402921 (E_RNA) where: Base-Base interactions energy: -298.022 where: short stacking energy: -121.851 Base-Backbone interact. energy: 0.541 local terms energy: -155.922248 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -454.137613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608055 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -137.392 Base-Backbone interact. energy: 0.544 local terms energy: -153.242464 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -32.469 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -696.590930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.590930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.784481 (E_RNA) where: Base-Base interactions energy: -493.432 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.588 local terms energy: -202.764586 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -693.650571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.567249 (E_RNA) where: Base-Base interactions energy: -489.695 where: short stacking energy: -213.427 Base-Backbone interact. energy: -2.034 local terms energy: -203.837726 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -57.315 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -682.570499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.309096 (E_RNA) where: Base-Base interactions energy: -480.845 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.536 local terms energy: -202.927970 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -62.551 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -598.461597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027972 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -177.248 Base-Backbone interact. energy: 0.034 local terms energy: -194.647177 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -556.270987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915864 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -168.442 Base-Backbone interact. energy: 1.998 local terms energy: -182.550939 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -40.906 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -504.133578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.133578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.286632 (E_RNA) where: Base-Base interactions energy: -340.366 where: short stacking energy: -154.688 Base-Backbone interact. energy: 0.139 local terms energy: -166.059968 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -528.066992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247851 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.607 local terms energy: -163.735903 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -505.164893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158452 (E_RNA) where: Base-Base interactions energy: -340.638 where: short stacking energy: -144.705 Base-Backbone interact. energy: 2.390 local terms energy: -169.910328 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -36.197 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: 78 Temperature: 1.300000 Total energy: -450.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.394287 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -141.651 Base-Backbone interact. energy: -1.345 local terms energy: -135.591609 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -448.021109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.021109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390909 (E_RNA) where: Base-Base interactions energy: -307.487 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.714 local terms energy: -140.190047 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -693.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.104253 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -200.064 Base-Backbone interact. energy: -0.299 local terms energy: -206.426026 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -697.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.050811 (E_RNA) where: Base-Base interactions energy: -489.784 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.697 local terms energy: -209.569907 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -692.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.893376 (E_RNA) where: Base-Base interactions energy: -490.952 where: short stacking energy: -208.671 Base-Backbone interact. energy: -0.732 local terms energy: -203.209550 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -573.685892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856827 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.469 local terms energy: -186.507640 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -580.882380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515912 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.898 local terms energy: -199.179907 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -585.308115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603530 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.773 local terms energy: -188.336645 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.095933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828231 (E_RNA) where: Base-Base interactions energy: -357.768 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.896 local terms energy: -160.164400 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -34.768 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -491.520890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812595 (E_RNA) where: Base-Base interactions energy: -320.524 where: short stacking energy: -137.912 Base-Backbone interact. energy: -2.634 local terms energy: -168.654525 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -486.090099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634781 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.743 local terms energy: -152.272784 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -423.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.206680 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -127.697 Base-Backbone interact. energy: -1.693 local terms energy: -113.603039 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 3.525 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -715.604762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.604762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.612907 (E_RNA) where: Base-Base interactions energy: -505.366 where: short stacking energy: -214.285 Base-Backbone interact. energy: 0.218 local terms energy: -212.465726 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -60.173 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -692.287740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.287740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.811635 (E_RNA) where: Base-Base interactions energy: -486.581 where: short stacking energy: -203.824 Base-Backbone interact. energy: -1.195 local terms energy: -205.036060 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -681.927591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.674793 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.767 local terms energy: -205.857025 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -57.516 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.239541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518016 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.114 local terms energy: -184.493493 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -601.462437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667976 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.555 local terms energy: -183.071632 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.421 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: 80 Temperature: 1.150000 Total energy: -556.305325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382423 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.935 local terms energy: -171.688886 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -548.485629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702393 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -147.043 Base-Backbone interact. energy: -1.308 local terms energy: -187.536755 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -495.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073613 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.480 local terms energy: -164.254275 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -43.915 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -456.840408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.840408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534174 (E_RNA) where: Base-Base interactions energy: -301.726 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.677 local terms energy: -155.131146 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -457.106647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.200475 (E_RNA) where: Base-Base interactions energy: -310.274 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.562 local terms energy: -146.364266 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -708.403202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.403202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.099443 (E_RNA) where: Base-Base interactions energy: -497.603 where: short stacking energy: -221.189 Base-Backbone interact. energy: -0.992 local terms energy: -211.504372 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -58.332 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: 81 Temperature: 0.950000 Total energy: -666.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.433298 (E_RNA) where: Base-Base interactions energy: -464.179 where: short stacking energy: -188.292 Base-Backbone interact. energy: -0.557 local terms energy: -203.696867 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -55.421 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -665.282104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.282104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.319431 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -183.836 Base-Backbone interact. energy: -1.487 local terms energy: -203.966230 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -636.267561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.267561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.488252 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -191.070 Base-Backbone interact. energy: 1.668 local terms energy: -185.791378 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -561.612920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773540 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -178.172 Base-Backbone interact. energy: 2.139 local terms energy: -175.249358 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.251177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762833 (E_RNA) where: Base-Base interactions energy: -363.168 where: short stacking energy: -148.287 Base-Backbone interact. energy: 1.913 local terms energy: -171.508491 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -32.001 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -525.093487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471661 (E_RNA) where: Base-Base interactions energy: -337.103 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.907 local terms energy: -187.461022 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -473.777542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793234 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.125 local terms energy: -165.366676 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -26.341 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -470.730008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.859242 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.910 local terms energy: -153.678957 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -425.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187523 (E_RNA) where: Base-Base interactions energy: -284.733 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.992 local terms energy: -142.462465 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 2.765 (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: 82 Temperature: 0.900000 Total energy: -717.178482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.178482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.155441 (E_RNA) where: Base-Base interactions energy: -498.013 where: short stacking energy: -219.467 Base-Backbone interact. energy: -0.763 local terms energy: -220.379315 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -62.406 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -681.205539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.643935 (E_RNA) where: Base-Base interactions energy: -482.495 where: short stacking energy: -213.482 Base-Backbone interact. energy: -0.819 local terms energy: -199.330100 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 1.438 (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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -669.467001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.467001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.911864 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -208.971 Base-Backbone interact. energy: -0.692 local terms energy: -207.995680 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -59.042 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -625.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945696 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.558 local terms energy: -192.391440 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -574.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273253 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -174.072 Base-Backbone interact. energy: 0.857 local terms energy: -179.338883 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.009 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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -521.296395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.488173 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.063 local terms energy: -172.127983 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -504.382327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.382327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628373 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.375 local terms energy: -160.670704 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -472.313229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643458 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.519 local terms energy: -150.369226 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -28.317 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -462.741768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.741768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643008 (E_RNA) where: Base-Base interactions energy: -309.334 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.373 local terms energy: -153.935693 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.899 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -437.331386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.331386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.147812 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -136.799 Base-Backbone interact. energy: 0.165 local terms energy: -139.546450 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -30.683 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -704.746377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.746377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.632937 (E_RNA) where: Base-Base interactions energy: -500.609 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.435 local terms energy: -205.588927 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -57.974 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: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -698.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.990265 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -201.924 Base-Backbone interact. energy: -1.506 local terms energy: -212.940290 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -58.198 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -678.237122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.237122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.990974 (E_RNA) where: Base-Base interactions energy: -457.719 where: short stacking energy: -204.048 Base-Backbone interact. energy: -0.746 local terms energy: -220.525672 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -63.298 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -641.733005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.733005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.317107 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -184.790 Base-Backbone interact. energy: -0.551 local terms energy: -207.694149 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -50.744 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -581.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729438 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.496 local terms energy: -191.907972 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.634 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883333 (E_RNA) where: Base-Base interactions energy: -361.322 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.875 local terms energy: -180.686886 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -502.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293242 (E_RNA) where: Base-Base interactions energy: -342.945 where: short stacking energy: -147.161 Base-Backbone interact. energy: 0.361 local terms energy: -161.708821 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -41.227 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -496.375396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678889 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.526 local terms energy: -158.789236 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -441.608025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.253703 (E_RNA) where: Base-Base interactions energy: -307.042 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.644 local terms energy: -136.567944 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -448.741599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.428687 (E_RNA) where: Base-Base interactions energy: -289.721 where: short stacking energy: -130.245 Base-Backbone interact. energy: 1.008 local terms energy: -164.715697 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -697.447706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.447706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.677248 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -205.982 Base-Backbone interact. energy: -0.009 local terms energy: -212.857693 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -55.730 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -696.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.092843 (E_RNA) where: Base-Base interactions energy: -471.855 where: short stacking energy: -201.912 Base-Backbone interact. energy: -0.195 local terms energy: -227.042979 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -673.286769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.286769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.471029 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -205.060 Base-Backbone interact. energy: -0.195 local terms energy: -202.210382 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -610.645530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122816 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -187.154 Base-Backbone interact. energy: 0.057 local terms energy: -182.751660 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.695 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -572.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645210 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.127 local terms energy: -171.776115 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -48.590 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -593.465193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290792 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.509 local terms energy: -176.840174 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -502.008373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531135 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.839 local terms energy: -158.313504 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -463.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914420 (E_RNA) where: Base-Base interactions energy: -301.406 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.438 local terms energy: -162.070440 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -462.977158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.603168 (E_RNA) where: Base-Base interactions energy: -310.232 where: short stacking energy: -140.937 Base-Backbone interact. energy: -1.125 local terms energy: -152.246070 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -428.670919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.670919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782753 (E_RNA) where: Base-Base interactions energy: -283.092 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.505 local terms energy: -146.185486 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -25.360 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -697.178510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.558952 (E_RNA) where: Base-Base interactions energy: -493.046 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.246 local terms energy: -205.267329 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 2.380 (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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -694.176545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.176545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.450909 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -204.483 Base-Backbone interact. energy: -1.632 local terms energy: -207.934619 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -677.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.460480 (E_RNA) where: Base-Base interactions energy: -467.012 where: short stacking energy: -205.710 Base-Backbone interact. energy: -0.264 local terms energy: -210.183652 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -626.350235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.350235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.651555 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.744 local terms energy: -190.859393 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -555.915462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070491 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.645 local terms energy: -176.289759 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -552.917108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324751 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -170.972 Base-Backbone interact. energy: 0.181 local terms energy: -161.005507 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -499.351127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.351127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288042 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.384 local terms energy: -165.436429 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -33.929 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -465.550895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.550895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921096 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -148.506 Base-Backbone interact. energy: 0.145 local terms energy: -141.208248 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -461.112246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.112246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044038 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.441 local terms energy: -150.014009 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -29.341 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -430.498870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.032916 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -119.920 Base-Backbone interact. energy: 1.088 local terms energy: -131.465182 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.448 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -702.924820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.924820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.235593 (E_RNA) where: Base-Base interactions energy: -495.763 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.642 local terms energy: -208.830884 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -61.066 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -685.858558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.858558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.886517 (E_RNA) where: Base-Base interactions energy: -476.490 where: short stacking energy: -203.021 Base-Backbone interact. energy: -1.787 local terms energy: -209.609756 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -681.991360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.991360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.263892 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -205.123 Base-Backbone interact. energy: -0.646 local terms energy: -205.649556 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -614.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.797394 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -184.121 Base-Backbone interact. energy: -0.968 local terms energy: -179.236238 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -44.980 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -573.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315586 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.465 local terms energy: -187.538481 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.549 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -614.373889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.373889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.746052 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -191.665 Base-Backbone interact. energy: -0.394 local terms energy: -184.644649 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -492.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.538151 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.350 local terms energy: -163.515409 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -36.212 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -445.627286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.627286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.284278 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.296 local terms energy: -144.205632 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -450.487736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.487736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.551490 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -126.229 Base-Backbone interact. energy: 0.972 local terms energy: -153.619920 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 2.064 (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: 86 Temperature: 1.350000 Total energy: -441.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699697 (E_RNA) where: Base-Base interactions energy: -286.323 where: short stacking energy: -127.894 Base-Backbone interact. energy: -1.782 local terms energy: -154.595053 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -21.224 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -709.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.794533 (E_RNA) where: Base-Base interactions energy: -490.660 where: short stacking energy: -220.262 Base-Backbone interact. energy: -1.155 local terms energy: -219.979967 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 2.679 (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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -690.403168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.403168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.527489 (E_RNA) where: Base-Base interactions energy: -463.910 where: short stacking energy: -199.799 Base-Backbone interact. energy: -0.401 local terms energy: -226.216280 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -677.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.021780 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -204.388 Base-Backbone interact. energy: -0.547 local terms energy: -202.630767 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -628.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399850 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -188.044 Base-Backbone interact. energy: -0.988 local terms energy: -186.336637 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -52.584 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -590.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836819 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -179.968 Base-Backbone interact. energy: -0.755 local terms energy: -192.691186 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -604.932182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936887 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.212 local terms energy: -188.133146 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.602 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.768231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.860397 (E_RNA) where: Base-Base interactions energy: -336.903 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.911 local terms energy: -162.046718 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -28.808 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -475.753145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.753145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.133935 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -150.797 Base-Backbone interact. energy: -1.073 local terms energy: -154.962241 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.381 (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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -441.393146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.393146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.337305 (E_RNA) where: Base-Base interactions energy: -291.967 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.332 local terms energy: -150.038011 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -439.574371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.574371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.401467 (E_RNA) where: Base-Base interactions energy: -278.573 where: short stacking energy: -118.236 Base-Backbone interact. energy: 1.935 local terms energy: -164.763499 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -28.357 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -706.745710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.745710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.745800 (E_RNA) where: Base-Base interactions energy: -494.726 where: short stacking energy: -215.078 Base-Backbone interact. energy: 0.687 local terms energy: -214.707418 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -57.625 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -686.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.668236 (E_RNA) where: Base-Base interactions energy: -474.930 where: short stacking energy: -205.237 Base-Backbone interact. energy: -1.231 local terms energy: -211.506938 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -57.550 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -652.212697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.212697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.015339 (E_RNA) where: Base-Base interactions energy: -457.034 where: short stacking energy: -198.187 Base-Backbone interact. energy: -0.912 local terms energy: -197.068704 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -659.998037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.998037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.889187 (E_RNA) where: Base-Base interactions energy: -466.772 where: short stacking energy: -201.251 Base-Backbone interact. energy: -0.559 local terms energy: -194.559051 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -55.680 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -612.840873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.840873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.029483 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -180.688 Base-Backbone interact. energy: -0.725 local terms energy: -182.927424 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -614.793203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.793203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381656 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -183.203 Base-Backbone interact. energy: -0.338 local terms energy: -180.096471 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -51.463 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -536.996055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564604 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -166.227 Base-Backbone interact. energy: -1.203 local terms energy: -176.473732 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -41.596 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -469.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372712 (E_RNA) where: Base-Base interactions energy: -329.798 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.950 local terms energy: -140.624756 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.352 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -458.352144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.352144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.586031 (E_RNA) where: Base-Base interactions energy: -306.992 where: short stacking energy: -142.903 Base-Backbone interact. energy: 0.122 local terms energy: -151.716645 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -436.086194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.086194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254636 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.527 local terms energy: -137.210868 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -695.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.764675 (E_RNA) where: Base-Base interactions energy: -485.738 where: short stacking energy: -210.556 Base-Backbone interact. energy: -0.536 local terms energy: -211.490699 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -695.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.133423 (E_RNA) where: Base-Base interactions energy: -486.064 where: short stacking energy: -205.801 Base-Backbone interact. energy: -1.707 local terms energy: -209.362949 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 1.684 (S_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: 89 Temperature: 1.000000 Total energy: -646.902488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.902488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.791492 (E_RNA) where: Base-Base interactions energy: -453.059 where: short stacking energy: -196.348 Base-Backbone interact. energy: 2.160 local terms energy: -197.892578 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -48.670 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -632.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.020078 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -187.486 Base-Backbone interact. energy: -0.877 local terms energy: -199.706924 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -55.746 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -652.433966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.433966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.448329 (E_RNA) where: Base-Base interactions energy: -466.723 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.738 local terms energy: -186.986979 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -52.966 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -620.066359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.066359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.536263 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -197.265 Base-Backbone interact. energy: 0.138 local terms energy: -177.512568 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -549.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459914 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -164.500 Base-Backbone interact. energy: 0.049 local terms energy: -180.676950 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -480.540419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.540419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003522 (E_RNA) where: Base-Base interactions energy: -317.158 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.918 local terms energy: -162.927891 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -475.043429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991525 (E_RNA) where: Base-Base interactions energy: -335.348 where: short stacking energy: -143.458 Base-Backbone interact. energy: 0.454 local terms energy: -143.097534 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 2.948 (S_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: 89 Temperature: 1.350000 Total energy: -462.405916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.132044 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.652 local terms energy: -159.864199 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -705.425223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.425223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.830544 (E_RNA) where: Base-Base interactions energy: -501.278 where: short stacking energy: -207.622 Base-Backbone interact. energy: -0.906 local terms energy: -204.646848 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -53.405 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -681.297316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.297316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.235816 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -192.824 Base-Backbone interact. energy: 0.333 local terms energy: -197.618843 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.115 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -642.215405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.959843 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -197.233 Base-Backbone interact. energy: -0.662 local terms energy: -193.192208 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -52.948 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -624.454700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.454700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.127277 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -193.212 Base-Backbone interact. energy: -0.853 local terms energy: -177.501988 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -50.540 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -654.562405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.562405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889517 (E_RNA) where: Base-Base interactions energy: -469.614 where: short stacking energy: -199.398 Base-Backbone interact. energy: -1.356 local terms energy: -185.919146 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -601.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901960 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.301 local terms energy: -180.675665 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -49.330 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -541.248352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114783 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.136 local terms energy: -180.128295 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -39.953 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -469.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.851982 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -141.075 Base-Backbone interact. energy: 0.061 local terms energy: -161.255296 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -35.313 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -437.248881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581854 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.812 local terms energy: -132.661170 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -479.667746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.667746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108170 (E_RNA) where: Base-Base interactions energy: -314.233 where: short stacking energy: -130.602 Base-Backbone interact. energy: 1.724 local terms energy: -167.599022 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -712.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.020283 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -202.142 Base-Backbone interact. energy: -1.045 local terms energy: -224.869521 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -691.026937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.026937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.566634 (E_RNA) where: Base-Base interactions energy: -483.897 where: short stacking energy: -196.143 Base-Backbone interact. energy: -0.669 local terms energy: -209.000644 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -55.159 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -643.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.600015 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -190.826 Base-Backbone interact. energy: -0.451 local terms energy: -199.100645 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -667.668211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.668211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.368128 (E_RNA) where: Base-Base interactions energy: -474.711 where: short stacking energy: -194.414 Base-Backbone interact. energy: 2.555 local terms energy: -197.212585 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 1.700 (S_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: 91 Temperature: 1.100000 Total energy: -605.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526920 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -180.093 Base-Backbone interact. energy: -1.297 local terms energy: -189.559956 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.122 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -586.373709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541999 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.402 local terms energy: -184.830145 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -40.754 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -538.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963240 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -186.684 Base-Backbone interact. energy: -0.431 local terms energy: -168.391879 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -44.330 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -470.866050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.875549 (E_RNA) where: Base-Base interactions energy: -324.716 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.475 local terms energy: -147.685077 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -453.875934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.994433 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.047 local terms energy: -156.350223 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.615 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -440.863391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.863391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289729 (E_RNA) where: Base-Base interactions energy: -294.925 where: short stacking energy: -125.956 Base-Backbone interact. energy: 4.193 local terms energy: -150.557665 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -707.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.395842 (E_RNA) where: Base-Base interactions energy: -493.218 where: short stacking energy: -213.253 Base-Backbone interact. energy: -2.270 local terms energy: -214.907193 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 2.968 (S_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: -691.975046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.975046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.171064 (E_RNA) where: Base-Base interactions energy: -472.578 where: short stacking energy: -201.956 Base-Backbone interact. energy: -0.543 local terms energy: -221.049422 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -62.686 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -687.855351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.307617 (E_RNA) where: Base-Base interactions energy: -468.553 where: short stacking energy: -206.376 Base-Backbone interact. energy: -0.885 local terms energy: -220.869942 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -612.296328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731711 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -187.907 Base-Backbone interact. energy: -0.078 local terms energy: -199.195935 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -49.616 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -613.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549140 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -183.682 Base-Backbone interact. energy: -0.367 local terms energy: -183.971138 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.895 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -596.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362371 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -168.797 Base-Backbone interact. energy: -1.147 local terms energy: -176.848014 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -488.097703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.097703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.836643 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -152.392 Base-Backbone interact. energy: 0.147 local terms energy: -153.310756 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -33.128 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -474.448967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.448967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.322952 (E_RNA) where: Base-Base interactions energy: -314.712 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.612 local terms energy: -159.999256 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -32.737 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -492.514151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714810 (E_RNA) where: Base-Base interactions energy: -326.524 where: short stacking energy: -145.743 Base-Backbone interact. energy: 0.531 local terms energy: -168.722483 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -24.652 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -423.487591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.487591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839938 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -117.395 Base-Backbone interact. energy: -1.002 local terms energy: -133.967104 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -685.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.266775 (E_RNA) where: Base-Base interactions energy: -484.634 where: short stacking energy: -205.441 Base-Backbone interact. energy: -0.643 local terms energy: -201.989262 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -699.952122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.952122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.113920 (E_RNA) where: Base-Base interactions energy: -484.469 where: short stacking energy: -208.574 Base-Backbone interact. energy: -1.138 local terms energy: -216.506942 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -59.222 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -670.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.035658 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.978 local terms energy: -208.148407 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -55.366 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -627.058352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.058352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.407449 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -183.096 Base-Backbone interact. energy: -0.906 local terms energy: -193.054241 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -608.526956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.426215 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.579 local terms energy: -198.270764 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -607.701314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455391 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.682 local terms energy: -196.724316 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 2.754 (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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -498.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131659 (E_RNA) where: Base-Base interactions energy: -339.404 where: short stacking energy: -146.535 Base-Backbone interact. energy: 0.072 local terms energy: -159.799894 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -473.703426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513231 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.979 local terms energy: -144.859389 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -458.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.477989 (E_RNA) where: Base-Base interactions energy: -304.862 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.595 local terms energy: -156.020910 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 2.486 (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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -425.922182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.922182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.348966 (E_RNA) where: Base-Base interactions energy: -284.893 where: short stacking energy: -122.312 Base-Backbone interact. energy: -1.491 local terms energy: -139.964678 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -687.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513426 (E_RNA) where: Base-Base interactions energy: -473.865 where: short stacking energy: -205.826 Base-Backbone interact. energy: 0.321 local terms energy: -214.968922 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -58.042 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -695.948487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.901323 (E_RNA) where: Base-Base interactions energy: -479.489 where: short stacking energy: -188.635 Base-Backbone interact. energy: -1.762 local terms energy: -216.649940 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -56.485 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -687.544313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.544313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.185391 (E_RNA) where: Base-Base interactions energy: -478.813 where: short stacking energy: -198.498 Base-Backbone interact. energy: -1.631 local terms energy: -209.741694 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 2.641 (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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -633.155593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.155593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.658423 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -194.938 Base-Backbone interact. energy: -1.933 local terms energy: -185.849417 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -52.473 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -601.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992873 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.390 local terms energy: -184.363779 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -591.891033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236489 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.448 local terms energy: -192.987777 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.779 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -492.348600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515940 (E_RNA) where: Base-Base interactions energy: -328.663 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.892 local terms energy: -162.961579 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -488.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306040 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.726 local terms energy: -163.567099 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -37.561 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: 94 Temperature: 1.300000 Total energy: -459.146484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.314684 (E_RNA) where: Base-Base interactions energy: -310.032 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.829 local terms energy: -149.453721 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -30.751 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -442.986085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.986085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.583644 (E_RNA) where: Base-Base interactions energy: -301.403 where: short stacking energy: -154.127 Base-Backbone interact. energy: -1.726 local terms energy: -143.454769 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 3.598 (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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -691.829025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.195568 (E_RNA) where: Base-Base interactions energy: -471.116 where: short stacking energy: -209.575 Base-Backbone interact. energy: -1.200 local terms energy: -221.879455 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 2.367 (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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -684.115054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.115054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.208296 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -204.735 Base-Backbone interact. energy: -0.714 local terms energy: -213.131029 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -59.010 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -677.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.443828 (E_RNA) where: Base-Base interactions energy: -472.049 where: short stacking energy: -209.367 Base-Backbone interact. energy: 0.263 local terms energy: -207.658635 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -56.416 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -636.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.749020 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -194.812 Base-Backbone interact. energy: 0.236 local terms energy: -205.578851 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 3.360 (S_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: 95 Temperature: 1.100000 Total energy: -606.442191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.924983 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -168.479 Base-Backbone interact. energy: 0.300 local terms energy: -182.458535 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -591.018919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271297 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -159.013 Base-Backbone interact. energy: -1.364 local terms energy: -177.589976 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -44.147 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -506.995094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.995094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190605 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.388 local terms energy: -163.262474 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -496.819369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.090314 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.253 local terms energy: -171.188680 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -456.332303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.332303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075042 (E_RNA) where: Base-Base interactions energy: -311.636 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.754 local terms energy: -144.685632 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -460.855161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.855161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.183796 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.236 local terms energy: -148.671822 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -694.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.623310 (E_RNA) where: Base-Base interactions energy: -480.524 where: short stacking energy: -219.050 Base-Backbone interact. energy: -0.543 local terms energy: -215.555921 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -59.357 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -682.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.442114 (E_RNA) where: Base-Base interactions energy: -473.116 where: short stacking energy: -203.316 Base-Backbone interact. energy: -0.542 local terms energy: -210.784005 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -60.110 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -688.342048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.342048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.676813 (E_RNA) where: Base-Base interactions energy: -493.724 where: short stacking energy: -203.549 Base-Backbone interact. energy: -1.537 local terms energy: -195.415676 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -626.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.278867 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -191.854 Base-Backbone interact. energy: -0.265 local terms energy: -195.729862 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -595.378529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924919 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -183.671 Base-Backbone interact. energy: -1.075 local terms energy: -181.491516 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 4.546 (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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -617.035918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.035918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.234415 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.920 local terms energy: -187.012049 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -45.160 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -487.908929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.400725 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -155.664 Base-Backbone interact. energy: -1.156 local terms energy: -163.364440 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -505.948974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.948974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643416 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -150.440 Base-Backbone interact. energy: 2.649 local terms energy: -167.334184 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -480.859316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792686 (E_RNA) where: Base-Base interactions energy: -315.602 where: short stacking energy: -133.084 Base-Backbone interact. energy: 0.328 local terms energy: -166.519132 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.506 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -439.446099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.446099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.661556 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.548 local terms energy: -142.795143 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -684.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.980860 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -201.763 Base-Backbone interact. energy: 0.209 local terms energy: -204.979956 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -56.700 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -696.873193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.873193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508828 (E_RNA) where: Base-Base interactions energy: -482.424 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.794 local terms energy: -215.291604 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -56.441 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -678.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.780064 (E_RNA) where: Base-Base interactions energy: -474.043 where: short stacking energy: -207.910 Base-Backbone interact. energy: -0.463 local terms energy: -205.274481 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -57.659 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -633.764332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.689735 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.831 local terms energy: -187.587578 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -53.109 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.860453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397803 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -177.931 Base-Backbone interact. energy: 1.047 local terms energy: -186.259568 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -592.135238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148676 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -177.840 Base-Backbone interact. energy: 0.001 local terms energy: -190.812225 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -520.197812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424117 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -154.738 Base-Backbone interact. energy: 0.487 local terms energy: -176.733345 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -544.380123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481287 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -162.312 Base-Backbone interact. energy: 2.063 local terms energy: -160.740036 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -484.325013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.325013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.499034 (E_RNA) where: Base-Base interactions energy: -320.790 where: short stacking energy: -142.884 Base-Backbone interact. energy: -1.572 local terms energy: -162.137081 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -471.899443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.899443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563765 (E_RNA) where: Base-Base interactions energy: -314.550 where: short stacking energy: -139.096 Base-Backbone interact. energy: 2.688 local terms energy: -160.702242 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -34.293 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -720.565362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.565362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.300928 (E_RNA) where: Base-Base interactions energy: -510.066 where: short stacking energy: -199.903 Base-Backbone interact. energy: -0.187 local terms energy: -213.048603 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 2.736 (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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -686.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.686587 (E_RNA) where: Base-Base interactions energy: -473.166 where: short stacking energy: -200.302 Base-Backbone interact. energy: -0.645 local terms energy: -213.875231 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 1.561 (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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -673.118102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.083548 (E_RNA) where: Base-Base interactions energy: -468.603 where: short stacking energy: -205.215 Base-Backbone interact. energy: 0.231 local terms energy: -206.711432 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -54.855 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -620.866842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.866842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.955348 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.519 local terms energy: -193.554090 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -53.545 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -628.919061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.919061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.249777 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -196.961 Base-Backbone interact. energy: 0.172 local terms energy: -187.310477 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -584.026704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026320 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -167.179 Base-Backbone interact. energy: 1.574 local terms energy: -180.216316 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.771 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736131 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.563 local terms energy: -147.715460 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -483.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032039 (E_RNA) where: Base-Base interactions energy: -323.774 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.248 local terms energy: -160.010068 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -451.713357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386223 (E_RNA) where: Base-Base interactions energy: -304.732 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.366 local terms energy: -147.287781 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -433.681667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.777405 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.884 local terms energy: -139.214117 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -25.315 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -700.458035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.458035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.967112 (E_RNA) where: Base-Base interactions energy: -497.435 where: short stacking energy: -199.650 Base-Backbone interact. energy: 0.861 local terms energy: -205.393021 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -675.953991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.953991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.022696 (E_RNA) where: Base-Base interactions energy: -468.318 where: short stacking energy: -207.384 Base-Backbone interact. energy: -1.872 local terms energy: -207.832929 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -59.053 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: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -668.491747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.491747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.920717 (E_RNA) where: Base-Base interactions energy: -464.410 where: short stacking energy: -209.726 Base-Backbone interact. energy: -0.820 local terms energy: -205.690485 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -55.632 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -635.959869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.959869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.042263 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -196.318 Base-Backbone interact. energy: -1.448 local terms energy: -198.918231 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -606.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.090823 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.545 local terms energy: -195.218375 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -595.110613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013887 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.483 local terms energy: -192.132103 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 2.903 (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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -515.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805217 (E_RNA) where: Base-Base interactions energy: -358.090 where: short stacking energy: -151.496 Base-Backbone interact. energy: 1.371 local terms energy: -160.085665 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -462.408742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.408742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.854625 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.479 local terms energy: -155.444195 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -455.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.540017 (E_RNA) where: Base-Base interactions energy: -303.923 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.733 local terms energy: -151.883966 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -36.999 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -431.982517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.982517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.379167 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -121.427 Base-Backbone interact. energy: 0.963 local terms energy: -135.886616 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -691.885009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.885009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.044715 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -212.393 Base-Backbone interact. energy: 0.948 local terms energy: -207.935373 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -56.100 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -692.264581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.264581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.719127 (E_RNA) where: Base-Base interactions energy: -494.206 where: short stacking energy: -192.993 Base-Backbone interact. energy: -1.714 local terms energy: -198.799282 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 2.455 (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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -693.635910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.635910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.206134 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -205.663 Base-Backbone interact. energy: 0.307 local terms energy: -217.620199 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -640.657691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.657691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.156596 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -199.481 Base-Backbone interact. energy: -2.025 local terms energy: -195.662808 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.366 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -614.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107572 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -182.322 Base-Backbone interact. energy: 2.475 local terms energy: -174.772453 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.823 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -541.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000292 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.652 local terms energy: -175.441942 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 3.988 (S_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: 100 Temperature: 1.200000 Total energy: -505.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.495136 (E_RNA) where: Base-Base interactions energy: -338.191 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.650 local terms energy: -166.654361 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.575320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.575320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.776916 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.917 local terms energy: -135.477608 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -468.386166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120235 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.029 local terms energy: -153.547591 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -31.488 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -445.858023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.858023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.709816 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.321 local terms energy: -132.072267 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -24.997 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -706.396165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.430883 (E_RNA) where: Base-Base interactions energy: -487.779 where: short stacking energy: -222.715 Base-Backbone interact. energy: -0.659 local terms energy: -217.993060 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -690.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.024293 (E_RNA) where: Base-Base interactions energy: -492.658 where: short stacking energy: -208.924 Base-Backbone interact. energy: 1.710 local terms energy: -201.076494 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -55.316 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -681.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.665589 (E_RNA) where: Base-Base interactions energy: -472.683 where: short stacking energy: -181.364 Base-Backbone interact. energy: -0.524 local terms energy: -210.458116 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -49.906 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -630.423737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.423737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.775689 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -193.551 Base-Backbone interact. energy: -0.660 local terms energy: -196.056750 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -619.226960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.226960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.132000 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -183.951 Base-Backbone interact. energy: 0.495 local terms energy: -189.847641 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -46.616 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -584.203993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921549 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.252 local terms energy: -173.664457 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -53.184 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -515.053511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347602 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.018 local terms energy: -162.834611 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538035 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.132 local terms energy: -162.421365 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -452.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.696061 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -125.034 Base-Backbone interact. energy: -1.411 local terms energy: -151.007332 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -464.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.083490 (E_RNA) where: Base-Base interactions energy: -309.340 where: short stacking energy: -139.133 Base-Backbone interact. energy: -1.008 local terms energy: -154.736136 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -22.870 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -711.197921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.197921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.322966 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -219.106 Base-Backbone interact. energy: -0.090 local terms energy: -208.743751 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -689.649495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.649495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.759808 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.903 local terms energy: -211.845871 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -690.180383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.180383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.687724 (E_RNA) where: Base-Base interactions energy: -495.836 where: short stacking energy: -194.104 Base-Backbone interact. energy: -1.867 local terms energy: -194.984473 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 2.507 (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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -635.500733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.500733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.314163 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -198.296 Base-Backbone interact. energy: 1.532 local terms energy: -199.035357 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -626.932191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.932191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.809102 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -179.666 Base-Backbone interact. energy: 1.205 local terms energy: -206.361596 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -573.801432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751390 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -183.303 Base-Backbone interact. energy: -0.148 local terms energy: -174.542195 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -524.898946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259851 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -172.173 Base-Backbone interact. energy: 1.074 local terms energy: -179.733725 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -43.789 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -494.396552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.501337 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -153.942 Base-Backbone interact. energy: -2.626 local terms energy: -145.861044 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -466.389072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.038757 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -127.748 Base-Backbone interact. energy: 1.289 local terms energy: -154.274569 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -428.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.585878 (E_RNA) where: Base-Base interactions energy: -295.257 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.305 local terms energy: -133.024226 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -708.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.551814 (E_RNA) where: Base-Base interactions energy: -491.373 where: short stacking energy: -218.586 Base-Backbone interact. energy: 0.838 local terms energy: -219.016567 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -61.992 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -686.058053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.058053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.271713 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -195.780 Base-Backbone interact. energy: -0.623 local terms energy: -205.316067 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -681.256568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.256568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.080813 (E_RNA) where: Base-Base interactions energy: -489.502 where: short stacking energy: -198.239 Base-Backbone interact. energy: -1.222 local terms energy: -192.356610 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -56.957 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -650.892375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.892375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.279130 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -216.391 Base-Backbone interact. energy: -2.721 local terms energy: -192.209633 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -623.170380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.170380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.287069 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -176.739 Base-Backbone interact. energy: 3.521 local terms energy: -195.921987 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -572.603248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055384 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.384 local terms energy: -190.564246 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -477.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579875 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -138.594 Base-Backbone interact. energy: 2.979 local terms energy: -148.570002 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -23.969 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -499.224075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.430590 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.688 local terms energy: -169.773075 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -458.690364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688288 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -150.122 Base-Backbone interact. energy: 2.742 local terms energy: -166.104052 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -35.646 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -429.592867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.949351 (E_RNA) where: Base-Base interactions energy: -283.263 where: short stacking energy: -127.664 Base-Backbone interact. energy: -1.669 local terms energy: -145.016476 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -703.078920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.078920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227106 (E_RNA) where: Base-Base interactions energy: -497.785 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.831 local terms energy: -206.610666 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -54.701 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -699.528427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.528427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.679798 (E_RNA) where: Base-Base interactions energy: -479.299 where: short stacking energy: -206.448 Base-Backbone interact. energy: -1.195 local terms energy: -219.185972 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -655.785548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.785548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.404141 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -196.479 Base-Backbone interact. energy: -0.749 local terms energy: -199.855215 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -56.394 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -673.255101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.255101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758699 (E_RNA) where: Base-Base interactions energy: -476.629 where: short stacking energy: -193.973 Base-Backbone interact. energy: -0.667 local terms energy: -197.463193 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -52.478 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -625.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.965194 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -181.491 Base-Backbone interact. energy: -1.002 local terms energy: -194.050920 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -542.934838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.934838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131411 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -175.563 Base-Backbone interact. energy: 3.640 local terms energy: -170.686446 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -525.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193777 (E_RNA) where: Base-Base interactions energy: -376.760 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.447 local terms energy: -151.987095 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -491.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.845210 (E_RNA) where: Base-Base interactions energy: -350.551 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.173 local terms energy: -141.121619 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -448.252484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.252484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.936986 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -141.342 Base-Backbone interact. energy: -1.618 local terms energy: -147.442876 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -27.395 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -438.892517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.463825 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -122.325 Base-Backbone interact. energy: 0.318 local terms energy: -157.827398 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -702.472561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.472561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.179150 (E_RNA) where: Base-Base interactions energy: -495.021 where: short stacking energy: -203.368 Base-Backbone interact. energy: 1.273 local terms energy: -210.431227 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 1.707 (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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -724.855314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.855314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.997926 (E_RNA) where: Base-Base interactions energy: -508.581 where: short stacking energy: -215.900 Base-Backbone interact. energy: -0.275 local terms energy: -216.141816 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -638.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957763 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -205.873 Base-Backbone interact. energy: 0.497 local terms energy: -203.182445 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 5.307 (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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -666.738436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.738436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.801828 (E_RNA) where: Base-Base interactions energy: -458.055 where: short stacking energy: -188.084 Base-Backbone interact. energy: -0.292 local terms energy: -210.454623 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -603.835722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969631 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -176.442 Base-Backbone interact. energy: 0.755 local terms energy: -175.354224 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -550.591806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726987 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -167.181 Base-Backbone interact. energy: 2.024 local terms energy: -161.674947 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -495.290074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.082813 (E_RNA) where: Base-Base interactions energy: -345.467 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.444 local terms energy: -153.059969 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -471.643575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.643575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633474 (E_RNA) where: Base-Base interactions energy: -314.583 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.009 local terms energy: -157.040859 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -33.008 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -444.005790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.005790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282355 (E_RNA) where: Base-Base interactions energy: -297.154 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.251 local terms energy: -146.878149 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -437.821512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.821512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.773334 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.976 local terms energy: -148.266049 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -699.490964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.490964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.918225 (E_RNA) where: Base-Base interactions energy: -491.638 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.805 local terms energy: -209.475507 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -703.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.571007 (E_RNA) where: Base-Base interactions energy: -487.890 where: short stacking energy: -204.375 Base-Backbone interact. energy: -1.363 local terms energy: -214.318087 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -645.181918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.181918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.250241 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -201.536 Base-Backbone interact. energy: -0.792 local terms energy: -203.480024 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -654.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214829 (E_RNA) where: Base-Base interactions energy: -470.276 where: short stacking energy: -197.373 Base-Backbone interact. energy: -1.012 local terms energy: -186.927031 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -615.116472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359890 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -185.695 Base-Backbone interact. energy: -1.369 local terms energy: -188.946061 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -519.023936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.023936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385445 (E_RNA) where: Base-Base interactions energy: -356.624 where: short stacking energy: -156.842 Base-Backbone interact. energy: -1.272 local terms energy: -161.489386 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -515.146917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.398558 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.643 local terms energy: -164.220473 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -32.723 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -480.464632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.464632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908957 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.251 local terms energy: -161.110957 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -464.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.574994 (E_RNA) where: Base-Base interactions energy: -321.229 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.804 local terms energy: -141.542347 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -429.423131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.423131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.692541 (E_RNA) where: Base-Base interactions energy: -293.981 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.258 local terms energy: -135.453683 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -706.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.902760 (E_RNA) where: Base-Base interactions energy: -509.494 where: short stacking energy: -211.828 Base-Backbone interact. energy: -0.486 local terms energy: -198.922889 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. 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: -662.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.970337 (E_RNA) where: Base-Base interactions energy: -471.034 where: short stacking energy: -206.408 Base-Backbone interact. energy: 0.688 local terms energy: -194.624314 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -687.778601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.845876 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -206.792 Base-Backbone interact. energy: -0.587 local terms energy: -200.962544 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -669.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.991711 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -190.428 Base-Backbone interact. energy: -0.462 local terms energy: -201.364877 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 2.603 (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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -603.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291613 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.820 local terms energy: -186.113740 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -560.405156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.762847 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.964 local terms energy: -177.302157 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.405194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.405194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356686 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -143.908 Base-Backbone interact. energy: -0.105 local terms energy: -170.466092 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -35.430 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -473.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516131 (E_RNA) where: Base-Base interactions energy: -307.070 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.379 local terms energy: -166.066956 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -466.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.311794 (E_RNA) where: Base-Base interactions energy: -318.912 where: short stacking energy: -137.589 Base-Backbone interact. energy: 2.860 local terms energy: -150.260285 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -435.507043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.507043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589951 (E_RNA) where: Base-Base interactions energy: -286.435 where: short stacking energy: -123.475 Base-Backbone interact. energy: -1.438 local terms energy: -150.717583 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -23.886 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -703.067782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.067782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.476134 (E_RNA) where: Base-Base interactions energy: -497.178 where: short stacking energy: -199.470 Base-Backbone interact. energy: -1.600 local terms energy: -206.698535 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 2.408 (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: 108 Temperature: 0.950000 Total energy: -667.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.700738 (E_RNA) where: Base-Base interactions energy: -455.143 where: short stacking energy: -198.191 Base-Backbone interact. energy: -1.241 local terms energy: -214.317132 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 2.931 (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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -678.150287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.150287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.425324 (E_RNA) where: Base-Base interactions energy: -468.617 where: short stacking energy: -207.791 Base-Backbone interact. energy: -1.111 local terms energy: -208.697773 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -657.622002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.622002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.810674 (E_RNA) where: Base-Base interactions energy: -455.864 where: short stacking energy: -191.122 Base-Backbone interact. energy: -0.353 local terms energy: -203.593946 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -605.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.806629 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -173.134 Base-Backbone interact. energy: 0.181 local terms energy: -189.674375 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.956 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -564.747072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155345 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.086 local terms energy: -183.244994 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -551.787560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930400 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.280 local terms energy: -167.292741 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -474.650768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108015 (E_RNA) where: Base-Base interactions energy: -320.526 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.380 local terms energy: -154.202523 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -37.551 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -442.814737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.814737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.811425 (E_RNA) where: Base-Base interactions energy: -292.631 where: short stacking energy: -129.561 Base-Backbone interact. energy: 1.034 local terms energy: -152.213636 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -32.225 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -414.891421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.891421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.501017 (E_RNA) where: Base-Base interactions energy: -295.195 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.666 local terms energy: -120.640377 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -715.083509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.083509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.342951 (E_RNA) where: Base-Base interactions energy: -511.188 where: short stacking energy: -200.507 Base-Backbone interact. energy: 0.475 local terms energy: -206.629606 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -56.396 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -687.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.764168 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.462 local terms energy: -217.724581 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -638.639497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.639497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.963709 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -198.901 Base-Backbone interact. energy: 0.414 local terms energy: -195.214302 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -57.571 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: 109 Temperature: 1.050000 Total energy: -659.614382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.614382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.685540 (E_RNA) where: Base-Base interactions energy: -462.650 where: short stacking energy: -195.718 Base-Backbone interact. energy: 0.157 local terms energy: -199.192404 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -609.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325192 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -184.872 Base-Backbone interact. energy: 2.574 local terms energy: -167.432691 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.808 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -589.083127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480805 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -178.187 Base-Backbone interact. energy: -0.120 local terms energy: -192.519170 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -514.617575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214496 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.340 local terms energy: -169.326334 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -40.666 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -462.376410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.376410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.941077 (E_RNA) where: Base-Base interactions energy: -312.669 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.199 local terms energy: -150.072806 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -26.215 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: 109 Temperature: 1.300000 Total energy: -444.516074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.516074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.908789 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -126.158 Base-Backbone interact. energy: -1.191 local terms energy: -146.130812 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -420.855137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105913 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -110.775 Base-Backbone interact. energy: 1.282 local terms energy: -152.209801 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -25.506 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -709.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.177644 (E_RNA) where: Base-Base interactions energy: -479.937 where: short stacking energy: -216.550 Base-Backbone interact. energy: 1.221 local terms energy: -231.462115 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -64.161 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -723.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.733759 (E_RNA) where: Base-Base interactions energy: -512.997 where: short stacking energy: -208.118 Base-Backbone interact. energy: 0.371 local terms energy: -213.107434 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -681.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.525801 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.525 local terms energy: -196.741424 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -56.049 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -636.979815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.172479 (E_RNA) where: Base-Base interactions energy: -453.997 where: short stacking energy: -191.475 Base-Backbone interact. energy: -0.459 local terms energy: -182.715759 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -612.427590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811897 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -184.135 Base-Backbone interact. energy: -0.144 local terms energy: -188.911192 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -603.405195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077230 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -174.682 Base-Backbone interact. energy: 1.380 local terms energy: -192.022885 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -44.820 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -486.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.364735 (E_RNA) where: Base-Base interactions energy: -318.901 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.523 local terms energy: -168.941246 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -486.937498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.937498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053855 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -136.791 Base-Backbone interact. energy: 0.313 local terms energy: -166.535015 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 3.116 (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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -466.732126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120458 (E_RNA) where: Base-Base interactions energy: -302.776 where: short stacking energy: -128.209 Base-Backbone interact. energy: 0.056 local terms energy: -164.401111 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.333 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -433.161919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.351614 (E_RNA) where: Base-Base interactions energy: -298.809 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.870 local terms energy: -135.412713 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -707.474808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.863147 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -220.107 Base-Backbone interact. energy: -1.330 local terms energy: -221.545975 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -61.533 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -703.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.439149 (E_RNA) where: Base-Base interactions energy: -509.399 where: short stacking energy: -210.803 Base-Backbone interact. energy: -1.052 local terms energy: -194.988137 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -59.643 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -665.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.854821 (E_RNA) where: Base-Base interactions energy: -472.518 where: short stacking energy: -189.583 Base-Backbone interact. energy: -0.597 local terms energy: -194.739930 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -627.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.361837 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -187.478 Base-Backbone interact. energy: -1.057 local terms energy: -182.264768 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.980 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -586.737281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104665 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -176.731 Base-Backbone interact. energy: 1.032 local terms energy: -167.155106 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -52.846 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -606.817166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.817166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083838 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -181.354 Base-Backbone interact. energy: -0.237 local terms energy: -173.759142 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -501.515297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957393 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -148.606 Base-Backbone interact. energy: 0.566 local terms energy: -165.420108 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -458.384009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.384009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.121893 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.425 local terms energy: -152.690528 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.229 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -479.674442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.543950 (E_RNA) where: Base-Base interactions energy: -324.340 where: short stacking energy: -146.024 Base-Backbone interact. energy: -1.183 local terms energy: -157.021638 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -434.420801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.690978 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -125.038 Base-Backbone interact. energy: -1.977 local terms energy: -136.360045 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -704.245811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.245811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.147991 (E_RNA) where: Base-Base interactions energy: -502.198 where: short stacking energy: -208.693 Base-Backbone interact. energy: -0.943 local terms energy: -205.006887 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 3.902 (S_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: 112 Temperature: 0.950000 Total energy: -698.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.429424 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -204.920 Base-Backbone interact. energy: -0.770 local terms energy: -211.238213 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -689.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.325550 (E_RNA) where: Base-Base interactions energy: -480.817 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.041 local terms energy: -210.467414 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -630.945810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.945810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266691 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -187.499 Base-Backbone interact. energy: -0.244 local terms energy: -194.621277 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -55.327 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -629.541330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.541330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.155226 (E_RNA) where: Base-Base interactions energy: -451.018 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.944 local terms energy: -178.193288 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -558.261697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564106 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -160.566 Base-Backbone interact. energy: -1.143 local terms energy: -172.208216 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -43.103 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -490.593548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.593548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.094876 (E_RNA) where: Base-Base interactions energy: -339.900 where: short stacking energy: -158.125 Base-Backbone interact. energy: 0.871 local terms energy: -154.065797 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.501 (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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -462.553630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.553630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430468 (E_RNA) where: Base-Base interactions energy: -310.487 where: short stacking energy: -143.817 Base-Backbone interact. energy: 0.224 local terms energy: -155.167348 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 2.877 (S_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: 112 Temperature: 1.300000 Total energy: -459.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.968614 (E_RNA) where: Base-Base interactions energy: -301.998 where: short stacking energy: -131.210 Base-Backbone interact. energy: 0.802 local terms energy: -159.772876 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -30.110 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -441.456020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.646206 (E_RNA) where: Base-Base interactions energy: -304.228 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.484 local terms energy: -136.934583 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -708.589409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.589409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.846029 (E_RNA) where: Base-Base interactions energy: -505.613 where: short stacking energy: -204.536 Base-Backbone interact. energy: -0.631 local terms energy: -204.602299 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -55.911 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -683.310856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.310856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.096791 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -196.606 Base-Backbone interact. energy: -1.029 local terms energy: -207.930322 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -678.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.716952 (E_RNA) where: Base-Base interactions energy: -473.994 where: short stacking energy: -201.402 Base-Backbone interact. energy: -1.730 local terms energy: -202.993102 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -650.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.437399 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.645 local terms energy: -204.211325 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -52.374 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -615.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.836897 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -188.359 Base-Backbone interact. energy: -1.013 local terms energy: -182.735953 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 2.095 (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: 113 Temperature: 1.150000 Total energy: -541.657891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156327 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.770 local terms energy: -168.290273 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -44.176 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -488.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326188 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -143.749 Base-Backbone interact. energy: 1.021 local terms energy: -164.984854 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.886 (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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -467.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.701174 (E_RNA) where: Base-Base interactions energy: -301.155 where: short stacking energy: -133.956 Base-Backbone interact. energy: 1.361 local terms energy: -168.907617 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -30.519 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -439.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.969961 (E_RNA) where: Base-Base interactions energy: -302.789 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.704 local terms energy: -138.477036 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 2.839 (S_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: 113 Temperature: 1.350000 Total energy: -459.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.831943 (E_RNA) where: Base-Base interactions energy: -310.946 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.980 local terms energy: -147.905908 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -712.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.513075 (E_RNA) where: Base-Base interactions energy: -506.414 where: short stacking energy: -201.475 Base-Backbone interact. energy: -1.124 local terms energy: -206.975118 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -54.273 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: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -683.445238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.445238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.182521 (E_RNA) where: Base-Base interactions energy: -485.564 where: short stacking energy: -207.219 Base-Backbone interact. energy: -1.316 local terms energy: -198.302619 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -60.771 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -689.244619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.244619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.449887 (E_RNA) where: Base-Base interactions energy: -472.229 where: short stacking energy: -197.058 Base-Backbone interact. energy: -0.904 local terms energy: -216.316542 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -58.326 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -629.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.056177 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -178.777 Base-Backbone interact. energy: 0.043 local terms energy: -194.795461 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -55.312 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -601.853419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352651 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -180.507 Base-Backbone interact. energy: 0.146 local terms energy: -195.019446 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -46.838 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -558.716639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535760 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.768 local terms energy: -175.430767 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.852 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: 114 Temperature: 1.200000 Total energy: -488.790223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165989 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -152.449 Base-Backbone interact. energy: -1.240 local terms energy: -157.851303 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -468.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408573 (E_RNA) where: Base-Base interactions energy: -310.443 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.098 local terms energy: -160.867662 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -452.835674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.835674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.147896 (E_RNA) where: Base-Base interactions energy: -297.335 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.217 local terms energy: -155.595873 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -450.740705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.164998 (E_RNA) where: Base-Base interactions energy: -300.404 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.401 local terms energy: -150.359803 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -724.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.677663 (E_RNA) where: Base-Base interactions energy: -519.453 where: short stacking energy: -208.999 Base-Backbone interact. energy: 0.502 local terms energy: -208.727513 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 2.821 (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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -693.129123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.248937 (E_RNA) where: Base-Base interactions energy: -487.074 where: short stacking energy: -211.211 Base-Backbone interact. energy: -0.977 local terms energy: -206.198804 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -60.948 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -681.957694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.957694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.754668 (E_RNA) where: Base-Base interactions energy: -492.066 where: short stacking energy: -205.818 Base-Backbone interact. energy: -1.052 local terms energy: -191.637425 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 2.797 (S_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: 115 Temperature: 1.050000 Total energy: -628.533676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.533676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371993 (E_RNA) where: Base-Base interactions energy: -449.181 where: short stacking energy: -181.273 Base-Backbone interact. energy: 1.175 local terms energy: -181.366634 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -624.944271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.944271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.049627 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -187.970 Base-Backbone interact. energy: -1.922 local terms energy: -182.263974 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -587.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426843 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -196.227 Base-Backbone interact. energy: -1.428 local terms energy: -181.497819 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.418 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -517.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944016 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.250 local terms energy: -177.572003 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -44.879 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -507.683917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307090 (E_RNA) where: Base-Base interactions energy: -356.772 where: short stacking energy: -157.998 Base-Backbone interact. energy: 1.681 local terms energy: -154.216125 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.805 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -442.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.470711 (E_RNA) where: Base-Base interactions energy: -284.573 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.983 local terms energy: -156.914650 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -433.453088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.453088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.963738 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -127.096 Base-Backbone interact. energy: 0.219 local terms energy: -147.908865 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -701.749976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.749976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.142016 (E_RNA) where: Base-Base interactions energy: -494.019 where: short stacking energy: -201.637 Base-Backbone interact. energy: -1.116 local terms energy: -209.006492 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -55.632 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -686.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122082 (E_RNA) where: Base-Base interactions energy: -481.074 where: short stacking energy: -206.225 Base-Backbone interact. energy: -0.985 local terms energy: -205.062928 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -60.624 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -681.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.588456 (E_RNA) where: Base-Base interactions energy: -486.519 where: short stacking energy: -198.721 Base-Backbone interact. energy: 1.007 local terms energy: -198.076622 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -632.620714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.620714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.807050 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -202.560 Base-Backbone interact. energy: -0.719 local terms energy: -186.675777 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -58.909 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -633.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.378865 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -195.044 Base-Backbone interact. energy: -0.038 local terms energy: -196.020603 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -51.295 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -574.559029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352361 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.369 local terms energy: -176.559234 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -491.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130005 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.902 local terms energy: -173.009671 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -41.494 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: 116 Temperature: 1.250000 Total energy: -471.138319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.788356 (E_RNA) where: Base-Base interactions energy: -306.741 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.375 local terms energy: -164.671927 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -458.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.634165 (E_RNA) where: Base-Base interactions energy: -296.921 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.676 local terms energy: -161.037107 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -424.253310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.253310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.508231 (E_RNA) where: Base-Base interactions energy: -284.850 where: short stacking energy: -109.802 Base-Backbone interact. energy: 1.005 local terms energy: -143.663017 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -706.467898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.467898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.461951 (E_RNA) where: Base-Base interactions energy: -509.866 where: short stacking energy: -209.451 Base-Backbone interact. energy: 0.357 local terms energy: -198.953580 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -58.148 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -679.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.141321 (E_RNA) where: Base-Base interactions energy: -476.933 where: short stacking energy: -205.144 Base-Backbone interact. energy: -1.078 local terms energy: -201.129837 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -669.669603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.669603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.155421 (E_RNA) where: Base-Base interactions energy: -478.756 where: short stacking energy: -206.510 Base-Backbone interact. energy: 0.403 local terms energy: -193.802391 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -668.194237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.026935 (E_RNA) where: Base-Base interactions energy: -478.414 where: short stacking energy: -202.863 Base-Backbone interact. energy: -1.412 local terms energy: -189.201529 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -52.927 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -621.335627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.891115 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -186.973 Base-Backbone interact. energy: 0.488 local terms energy: -185.021081 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -503.035268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.035268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652434 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.538 local terms energy: -164.379466 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 5.617 (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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -532.427607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.174020 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -161.753 Base-Backbone interact. energy: 0.232 local terms energy: -176.886312 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -35.997 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -472.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.777397 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.476 local terms energy: -163.765954 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -452.638568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.125420 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -138.439 Base-Backbone interact. energy: 2.848 local terms energy: -151.714433 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -434.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.721120 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -129.535 Base-Backbone interact. energy: 0.734 local terms energy: -158.463501 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 3.593 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -699.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.567048 (E_RNA) where: Base-Base interactions energy: -495.437 where: short stacking energy: -199.875 Base-Backbone interact. energy: -1.141 local terms energy: -205.989419 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 2.739 (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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -691.219853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.611899 (E_RNA) where: Base-Base interactions energy: -508.169 where: short stacking energy: -208.347 Base-Backbone interact. energy: -1.185 local terms energy: -184.258279 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -56.968 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -685.268471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.268471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.835552 (E_RNA) where: Base-Base interactions energy: -490.840 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.446 local terms energy: -196.548972 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -674.856384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.856384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.996133 (E_RNA) where: Base-Base interactions energy: -482.279 where: short stacking energy: -198.652 Base-Backbone interact. energy: -1.349 local terms energy: -192.368300 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -59.584 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -625.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.608736 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -190.437 Base-Backbone interact. energy: -1.141 local terms energy: -192.624091 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -56.542 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -537.199787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478372 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.469 local terms energy: -172.393546 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.043 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -514.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056105 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -143.298 Base-Backbone interact. energy: 1.230 local terms energy: -166.911371 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -471.307786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.307786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.637687 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.669 local terms energy: -163.250622 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -30.766 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -461.305740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.294682 (E_RNA) where: Base-Base interactions energy: -308.233 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.776 local terms energy: -155.286005 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 2.989 (S_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: 118 Temperature: 1.350000 Total energy: -441.887571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.392334 (E_RNA) where: Base-Base interactions energy: -282.363 where: short stacking energy: -123.912 Base-Backbone interact. energy: 0.167 local terms energy: -160.196411 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -707.618795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.618795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526192 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -217.092 Base-Backbone interact. energy: -0.849 local terms energy: -211.091377 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 2.907 (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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -697.803440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.803440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.087034 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -208.795 Base-Backbone interact. energy: -0.455 local terms energy: -210.731147 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -671.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.078848 (E_RNA) where: Base-Base interactions energy: -478.893 where: short stacking energy: -192.175 Base-Backbone interact. energy: -1.462 local terms energy: -192.723944 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -50.601 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -671.875478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.875478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.365171 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.171 local terms energy: -198.110644 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -636.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.824175 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -189.668 Base-Backbone interact. energy: 1.219 local terms energy: -191.253851 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -53.051 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -534.669013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.982472 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -168.473 Base-Backbone interact. energy: 0.972 local terms energy: -174.600419 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -43.952 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -544.521235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.388582 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.399 local terms energy: -170.626704 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -44.532 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -481.123666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.123666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337138 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -158.269 Base-Backbone interact. energy: 1.316 local terms energy: -155.733557 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -469.159087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.839994 (E_RNA) where: Base-Base interactions energy: -321.129 where: short stacking energy: -154.038 Base-Backbone interact. energy: 2.720 local terms energy: -151.431295 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -440.170582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.502222 (E_RNA) where: Base-Base interactions energy: -283.748 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.812 local terms energy: -155.941632 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.735 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -705.416707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.416707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.508560 (E_RNA) where: Base-Base interactions energy: -496.656 where: short stacking energy: -207.878 Base-Backbone interact. energy: -0.706 local terms energy: -210.146793 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -57.387 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -701.932225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.932225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.231072 (E_RNA) where: Base-Base interactions energy: -489.740 where: short stacking energy: -209.136 Base-Backbone interact. energy: -0.239 local terms energy: -214.252084 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -676.066795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.066795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.902146 (E_RNA) where: Base-Base interactions energy: -485.448 where: short stacking energy: -199.173 Base-Backbone interact. energy: 1.382 local terms energy: -193.835868 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.282 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -676.505097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.505097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.378893 (E_RNA) where: Base-Base interactions energy: -470.895 where: short stacking energy: -200.032 Base-Backbone interact. energy: -0.829 local terms energy: -205.655012 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -54.946 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -616.709899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.709899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.439190 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -185.177 Base-Backbone interact. energy: -1.030 local terms energy: -190.891028 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -55.686 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.448001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799010 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -161.718 Base-Backbone interact. energy: 1.024 local terms energy: -180.035006 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -552.833157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763489 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -166.786 Base-Backbone interact. energy: 0.945 local terms energy: -172.259565 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -496.656916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596093 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -155.786 Base-Backbone interact. energy: -1.320 local terms energy: -146.769296 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.166 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -460.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993421 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -138.494 Base-Backbone interact. energy: 1.517 local terms energy: -144.041490 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -459.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734179 (E_RNA) where: Base-Base interactions energy: -323.484 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.432 local terms energy: -135.817832 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -705.342975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.342975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.030969 (E_RNA) where: Base-Base interactions energy: -486.016 where: short stacking energy: -210.549 Base-Backbone interact. energy: -1.718 local terms energy: -219.296993 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 1.688 (S_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: 121 Temperature: 0.950000 Total energy: -692.021701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.021701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490256 (E_RNA) where: Base-Base interactions energy: -489.067 where: short stacking energy: -208.242 Base-Backbone interact. energy: -0.925 local terms energy: -204.498828 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -679.906929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.906929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.189247 (E_RNA) where: Base-Base interactions energy: -482.015 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.588 local terms energy: -199.585971 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 2.282 (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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -657.083407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.083407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.966251 (E_RNA) where: Base-Base interactions energy: -463.821 where: short stacking energy: -193.156 Base-Backbone interact. energy: -0.999 local terms energy: -193.146239 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -626.657264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.657264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.757658 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -194.532 Base-Backbone interact. energy: 0.733 local terms energy: -211.053415 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -57.524 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -543.554512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228044 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.615 local terms energy: -171.373489 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -39.887 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -547.899072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041562 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -166.992 Base-Backbone interact. energy: 0.150 local terms energy: -184.623180 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -491.184259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349612 (E_RNA) where: Base-Base interactions energy: -327.217 where: short stacking energy: -149.025 Base-Backbone interact. energy: 1.265 local terms energy: -165.397796 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -467.321626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.321626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880910 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.499 local terms energy: -150.303844 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -445.635295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.635295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792686 (E_RNA) where: Base-Base interactions energy: -307.866 where: short stacking energy: -135.787 Base-Backbone interact. energy: 1.569 local terms energy: -141.495875 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.688 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -714.944757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.944757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.596056 (E_RNA) where: Base-Base interactions energy: -514.559 where: short stacking energy: -227.669 Base-Backbone interact. energy: -0.490 local terms energy: -202.546735 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -682.434499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.434499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.178339 (E_RNA) where: Base-Base interactions energy: -492.703 where: short stacking energy: -202.585 Base-Backbone interact. energy: -1.443 local terms energy: -191.032532 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -54.113 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -692.264319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.264319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.321597 (E_RNA) where: Base-Base interactions energy: -484.248 where: short stacking energy: -212.564 Base-Backbone interact. energy: -0.253 local terms energy: -210.819833 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 3.057 (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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -665.596903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.596903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.706237 (E_RNA) where: Base-Base interactions energy: -464.446 where: short stacking energy: -201.325 Base-Backbone interact. energy: -0.395 local terms energy: -200.865482 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -628.832731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.832731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.462613 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -195.783 Base-Backbone interact. energy: -0.513 local terms energy: -194.811912 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -52.838 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -591.032622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489595 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.493 local terms energy: -191.550744 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.112 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -581.482312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732352 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -173.599 Base-Backbone interact. energy: 0.109 local terms energy: -197.062451 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -458.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.362266 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.611 local terms energy: -136.332185 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -456.042117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.726830 (E_RNA) where: Base-Base interactions energy: -293.298 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.187 local terms energy: -164.241340 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.693 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -443.256572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.256572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.616781 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -134.246 Base-Backbone interact. energy: 3.573 local terms energy: -133.557576 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -698.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.915601 (E_RNA) where: Base-Base interactions energy: -495.624 where: short stacking energy: -204.119 Base-Backbone interact. energy: -1.645 local terms energy: -203.646447 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -60.134 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -700.268105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.188761 (E_RNA) where: Base-Base interactions energy: -504.712 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.664 local terms energy: -197.813627 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -685.058793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.058793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.530338 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.450 local terms energy: -215.778050 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -60.328 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -651.600576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.600576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.811767 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.402 local terms energy: -204.067141 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -57.699 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -630.393732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.739283 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -195.810 Base-Backbone interact. energy: 0.541 local terms energy: -198.190098 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -53.663 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.146677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410636 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -183.575 Base-Backbone interact. energy: -0.187 local terms energy: -174.905356 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -560.813654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575280 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -162.216 Base-Backbone interact. energy: 0.016 local terms energy: -173.488593 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -40.407 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -466.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147280 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.002 local terms energy: -154.262967 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -24.951 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -457.801342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.801342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.698459 (E_RNA) where: Base-Base interactions energy: -305.824 where: short stacking energy: -131.530 Base-Backbone interact. energy: -1.284 local terms energy: -151.590713 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -24.400 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -437.597138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.597138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142875 (E_RNA) where: Base-Base interactions energy: -311.001 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.399 local terms energy: -126.742973 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -704.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.832474 (E_RNA) where: Base-Base interactions energy: -484.309 where: short stacking energy: -204.918 Base-Backbone interact. energy: 2.555 local terms energy: -225.078035 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -57.860 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -689.377258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.377258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.226501 (E_RNA) where: Base-Base interactions energy: -481.859 where: short stacking energy: -206.782 Base-Backbone interact. energy: 0.342 local terms energy: -209.709643 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -668.843222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.843222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.201227 (E_RNA) where: Base-Base interactions energy: -472.632 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.555 local terms energy: -196.013762 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -667.678460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.678460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.927254 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -205.587 Base-Backbone interact. energy: -1.477 local terms energy: -198.801399 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -59.754 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -623.448833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.448833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.478907 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -186.719 Base-Backbone interact. energy: -0.892 local terms energy: -187.753149 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -600.813923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994509 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -180.190 Base-Backbone interact. energy: -0.378 local terms energy: -185.185502 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -568.478535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169010 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.032 local terms energy: -176.767336 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -468.102476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483576 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.237 local terms energy: -155.838010 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -41.154 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -479.291179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526926 (E_RNA) where: Base-Base interactions energy: -321.567 where: short stacking energy: -138.794 Base-Backbone interact. energy: -1.374 local terms energy: -156.586332 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -445.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.082617 (E_RNA) where: Base-Base interactions energy: -309.764 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.489 local terms energy: -135.829284 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -707.743386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.743386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.047236 (E_RNA) where: Base-Base interactions energy: -497.411 where: short stacking energy: -211.925 Base-Backbone interact. energy: -1.242 local terms energy: -211.394804 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -58.029 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -694.656208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.656208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.504821 (E_RNA) where: Base-Base interactions energy: -484.594 where: short stacking energy: -211.464 Base-Backbone interact. energy: 1.717 local terms energy: -213.628267 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -688.303145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.303145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.862259 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -191.601 Base-Backbone interact. energy: -1.138 local terms energy: -207.005522 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -55.796 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -677.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.525238 (E_RNA) where: Base-Base interactions energy: -482.150 where: short stacking energy: -205.274 Base-Backbone interact. energy: -0.347 local terms energy: -198.028271 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 2.895 (S_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: 125 Temperature: 1.100000 Total energy: -634.018197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.018197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.523732 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -198.498 Base-Backbone interact. energy: -0.274 local terms energy: -191.477239 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -614.108423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.648999 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -187.868 Base-Backbone interact. energy: -0.710 local terms energy: -191.611163 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.709 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -555.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546818 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -156.332 Base-Backbone interact. energy: -1.766 local terms energy: -179.907196 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -476.362318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.743860 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.128 local terms energy: -160.324786 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -446.504691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.504691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048995 (E_RNA) where: Base-Base interactions energy: -291.753 where: short stacking energy: -132.490 Base-Backbone interact. energy: 2.665 local terms energy: -158.961297 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -24.042 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -464.412692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144588 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.811 local terms energy: -154.366151 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -27.843 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -706.668253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.668253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.509836 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -209.299 Base-Backbone interact. energy: -0.783 local terms energy: -218.620833 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 1.842 (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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -690.676633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.676633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.932485 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -202.009 Base-Backbone interact. energy: -0.257 local terms energy: -214.108242 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -683.893841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.893841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.904328 (E_RNA) where: Base-Base interactions energy: -481.439 where: short stacking energy: -203.836 Base-Backbone interact. energy: -0.885 local terms energy: -203.580299 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -667.696351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.696351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.168886 (E_RNA) where: Base-Base interactions energy: -465.955 where: short stacking energy: -205.486 Base-Backbone interact. energy: -0.229 local terms energy: -201.985009 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -643.665709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.665709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.131940 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -196.063 Base-Backbone interact. energy: -0.262 local terms energy: -201.673959 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -54.825 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -603.974337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128410 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.808 local terms energy: -187.978305 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -521.996037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.996037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682680 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -156.516 Base-Backbone interact. energy: -1.165 local terms energy: -181.161129 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -42.801 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -510.073506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.849257 (E_RNA) where: Base-Base interactions energy: -358.439 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.425 local terms energy: -153.986034 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 2.776 (S_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: 126 Temperature: 1.300000 Total energy: -466.655726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.655726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.009494 (E_RNA) where: Base-Base interactions energy: -326.816 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.828 local terms energy: -139.365605 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -454.211605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.211605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.772633 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -140.070 Base-Backbone interact. energy: 0.777 local terms energy: -152.883787 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 2.561 (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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -691.913943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.913943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.185010 (E_RNA) where: Base-Base interactions energy: -476.901 where: short stacking energy: -205.664 Base-Backbone interact. energy: -0.444 local terms energy: -216.839879 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -54.597 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -672.631646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.718739 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -201.889 Base-Backbone interact. energy: 0.040 local terms energy: -206.880243 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -691.212281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.212281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.311052 (E_RNA) where: Base-Base interactions energy: -481.773 where: short stacking energy: -191.439 Base-Backbone interact. energy: 0.317 local terms energy: -211.854374 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -53.771 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -669.070682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.070682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.452716 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -205.097 Base-Backbone interact. energy: -0.815 local terms energy: -204.164603 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -639.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.525395 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -179.465 Base-Backbone interact. energy: 3.530 local terms energy: -195.535900 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -55.837 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -597.274769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636975 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -180.233 Base-Backbone interact. energy: -1.603 local terms energy: -180.278385 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -519.285519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164984 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -157.786 Base-Backbone interact. energy: 1.363 local terms energy: -185.283858 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -43.178 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -469.436652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.436652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.497749 (E_RNA) where: Base-Base interactions energy: -301.031 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.758 local terms energy: -168.708699 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -31.648 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -457.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.257335 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -124.673 Base-Backbone interact. energy: -0.768 local terms energy: -142.082681 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -457.303401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.303401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553840 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -138.608 Base-Backbone interact. energy: 2.314 local terms energy: -139.083708 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -692.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.753396 (E_RNA) where: Base-Base interactions energy: -477.518 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.698 local terms energy: -216.536834 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -52.734 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -696.628441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.657013 (E_RNA) where: Base-Base interactions energy: -486.033 where: short stacking energy: -203.492 Base-Backbone interact. energy: 0.321 local terms energy: -212.945478 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -55.298 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -691.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.131846 (E_RNA) where: Base-Base interactions energy: -499.468 where: short stacking energy: -210.435 Base-Backbone interact. energy: -0.444 local terms energy: -194.220333 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 2.282 (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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -676.267318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.267318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.374400 (E_RNA) where: Base-Base interactions energy: -479.853 where: short stacking energy: -206.830 Base-Backbone interact. energy: -0.041 local terms energy: -198.480028 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -59.502 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -628.227110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.227110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.761607 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -182.377 Base-Backbone interact. energy: -0.984 local terms energy: -192.132179 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -53.063 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -609.147256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283839 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -191.086 Base-Backbone interact. energy: 0.902 local terms energy: -185.461974 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -532.008961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.008961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081025 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -166.019 Base-Backbone interact. energy: -1.079 local terms energy: -169.166688 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -41.676 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -473.378495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710269 (E_RNA) where: Base-Base interactions energy: -329.173 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.622 local terms energy: -143.915049 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -448.317479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098858 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -140.499 Base-Backbone interact. energy: 1.984 local terms energy: -154.438985 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.599 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -459.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752153 (E_RNA) where: Base-Base interactions energy: -315.778 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.398 local terms energy: -147.576275 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 3.947 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -704.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.966303 (E_RNA) where: Base-Base interactions energy: -488.715 where: short stacking energy: -219.055 Base-Backbone interact. energy: -0.887 local terms energy: -217.364207 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -702.406069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.406069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.606171 (E_RNA) where: Base-Base interactions energy: -488.973 where: short stacking energy: -211.106 Base-Backbone interact. energy: 0.220 local terms energy: -215.853678 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -60.011 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -674.286066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.286066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.936675 (E_RNA) where: Base-Base interactions energy: -467.445 where: short stacking energy: -200.713 Base-Backbone interact. energy: -0.128 local terms energy: -208.363101 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -56.035 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -653.825534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.825534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.627461 (E_RNA) where: Base-Base interactions energy: -458.531 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.436 local terms energy: -197.659831 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -53.453 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -636.992165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.992165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.538353 (E_RNA) where: Base-Base interactions energy: -454.665 where: short stacking energy: -181.687 Base-Backbone interact. energy: -1.662 local terms energy: -181.211564 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -52.276 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: 129 Temperature: 1.150000 Total energy: -607.731692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900839 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -193.149 Base-Backbone interact. energy: -0.188 local terms energy: -191.165129 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -487.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809728 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.566 local terms energy: -165.463823 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 2.789 (S_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: 129 Temperature: 1.250000 Total energy: -467.763251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034371 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.321 local terms energy: -148.350487 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -473.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380971 (E_RNA) where: Base-Base interactions energy: -323.012 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.594 local terms energy: -150.774509 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -432.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.781999 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.500 local terms energy: -141.113583 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -29.681 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -706.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.014465 (E_RNA) where: Base-Base interactions energy: -498.623 where: short stacking energy: -213.073 Base-Backbone interact. energy: -0.702 local terms energy: -209.689940 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 2.343 (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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -692.900544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.900544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749644 (E_RNA) where: Base-Base interactions energy: -487.201 where: short stacking energy: -205.979 Base-Backbone interact. energy: 0.277 local terms energy: -208.825391 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 2.849 (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: 130 Temperature: 1.000000 Total energy: -674.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.400020 (E_RNA) where: Base-Base interactions energy: -469.385 where: short stacking energy: -210.624 Base-Backbone interact. energy: -0.566 local terms energy: -206.448904 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -661.701321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.701321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.605865 (E_RNA) where: Base-Base interactions energy: -461.544 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.589 local terms energy: -201.473185 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -60.086 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -649.876555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.876555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627516 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.723 local terms energy: -202.637175 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -57.513 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -604.617573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882185 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -181.818 Base-Backbone interact. energy: -1.394 local terms energy: -186.981207 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -486.078046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.078046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109789 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.653 local terms energy: -149.938181 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -28.216 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -488.371840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.371840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109483 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.656 local terms energy: -177.769833 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -33.266 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -515.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052145 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -152.496 Base-Backbone interact. energy: -1.652 local terms energy: -172.201857 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -446.274601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.274601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.027182 (E_RNA) where: Base-Base interactions energy: -309.682 where: short stacking energy: -135.893 Base-Backbone interact. energy: 1.078 local terms energy: -138.423862 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -29.827 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -714.312836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.312836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321760 (E_RNA) where: Base-Base interactions energy: -491.859 where: short stacking energy: -222.815 Base-Backbone interact. energy: -0.123 local terms energy: -224.339188 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -704.550481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.550481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.331109 (E_RNA) where: Base-Base interactions energy: -490.071 where: short stacking energy: -213.526 Base-Backbone interact. energy: 0.724 local terms energy: -217.983690 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -61.541 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -681.741039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.741039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.098311 (E_RNA) where: Base-Base interactions energy: -476.298 where: short stacking energy: -203.602 Base-Backbone interact. energy: -1.621 local terms energy: -205.179568 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -58.209 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -661.727824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.497155 (E_RNA) where: Base-Base interactions energy: -467.659 where: short stacking energy: -193.088 Base-Backbone interact. energy: -1.345 local terms energy: -194.492767 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 1.769 (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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -667.856503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.856503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.109964 (E_RNA) where: Base-Base interactions energy: -473.197 where: short stacking energy: -210.302 Base-Backbone interact. energy: -0.898 local terms energy: -196.015418 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -592.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159699 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -178.278 Base-Backbone interact. energy: 2.090 local terms energy: -171.825487 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -45.371 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -503.603404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751701 (E_RNA) where: Base-Base interactions energy: -349.921 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.868 local terms energy: -152.962706 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -485.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349039 (E_RNA) where: Base-Base interactions energy: -333.016 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.280 local terms energy: -152.052773 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -29.522 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -463.160721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.160721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.725652 (E_RNA) where: Base-Base interactions energy: -311.917 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.067 local terms energy: -151.741067 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -40.160 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -461.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383867 (E_RNA) where: Base-Base interactions energy: -309.170 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.621 local terms energy: -151.592248 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -705.891002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.891002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.663946 (E_RNA) where: Base-Base interactions energy: -499.523 where: short stacking energy: -214.896 Base-Backbone interact. energy: -0.955 local terms energy: -207.185486 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.753920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.753920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.252960 (E_RNA) where: Base-Base interactions energy: -490.666 where: short stacking energy: -207.194 Base-Backbone interact. energy: -0.651 local terms energy: -201.936074 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -60.174 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -681.674608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.674608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201999 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -200.256 Base-Backbone interact. energy: 0.095 local terms energy: -203.575815 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -54.549 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -642.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.422371 (E_RNA) where: Base-Base interactions energy: -449.456 where: short stacking energy: -192.769 Base-Backbone interact. energy: -0.413 local terms energy: -193.553688 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -655.840992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.840992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.311309 (E_RNA) where: Base-Base interactions energy: -461.432 where: short stacking energy: -201.784 Base-Backbone interact. energy: 0.283 local terms energy: -197.162940 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -56.163 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -599.648345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079898 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.392 local terms energy: -181.605272 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -51.439 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -473.175751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.175751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.491696 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.961 local terms energy: -161.862286 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.994 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -452.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.591163 (E_RNA) where: Base-Base interactions energy: -291.516 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.919 local terms energy: -161.156649 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -25.467 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -475.310653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.310653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.908099 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.102 local terms energy: -174.056423 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -458.022594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.726438 (E_RNA) where: Base-Base interactions energy: -311.610 where: short stacking energy: -134.048 Base-Backbone interact. energy: 1.004 local terms energy: -148.119969 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -34.837 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -706.710992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.710992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.237812 (E_RNA) where: Base-Base interactions energy: -503.731 where: short stacking energy: -222.826 Base-Backbone interact. energy: -0.952 local terms energy: -204.554871 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -61.294 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -691.556197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.556197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.019082 (E_RNA) where: Base-Base interactions energy: -484.925 where: short stacking energy: -211.370 Base-Backbone interact. energy: -0.604 local terms energy: -208.490186 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 2.463 (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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -695.459514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.222598 (E_RNA) where: Base-Base interactions energy: -495.596 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.484 local terms energy: -201.141791 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -57.507 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -652.037285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.037285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.905696 (E_RNA) where: Base-Base interactions energy: -462.424 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.588 local terms energy: -190.893263 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -52.515 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -638.991988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.991988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.712272 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -189.361 Base-Backbone interact. energy: -1.490 local terms energy: -199.153680 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -54.897 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -584.023433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929896 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.394 local terms energy: -180.561500 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.319 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -479.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775637 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -145.875 Base-Backbone interact. energy: 0.158 local terms energy: -154.748691 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -466.288547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.759620 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -132.221 Base-Backbone interact. energy: 0.272 local terms energy: -164.066455 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.151 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: 133 Temperature: 1.300000 Total energy: -438.381022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.381022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.744227 (E_RNA) where: Base-Base interactions energy: -288.041 where: short stacking energy: -122.877 Base-Backbone interact. energy: -1.388 local terms energy: -150.314729 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -25.902 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -464.056298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.462414 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -151.363 Base-Backbone interact. energy: 1.365 local terms energy: -145.058635 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -709.109048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.109048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.354785 (E_RNA) where: Base-Base interactions energy: -486.050 where: short stacking energy: -216.107 Base-Backbone interact. energy: -1.474 local terms energy: -224.831394 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -696.477004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.477004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.705606 (E_RNA) where: Base-Base interactions energy: -485.827 where: short stacking energy: -211.442 Base-Backbone interact. energy: 0.084 local terms energy: -212.962956 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -56.807 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -679.931766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.931766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.862697 (E_RNA) where: Base-Base interactions energy: -468.310 where: short stacking energy: -205.177 Base-Backbone interact. energy: 4.280 local terms energy: -217.832932 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -674.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.712223 (E_RNA) where: Base-Base interactions energy: -467.486 where: short stacking energy: -185.607 Base-Backbone interact. energy: -0.546 local terms energy: -208.680319 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -57.649 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -643.859770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.859770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.179456 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -172.058 Base-Backbone interact. energy: -1.174 local terms energy: -205.016086 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -55.711 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -592.442850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954890 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -172.754 Base-Backbone interact. energy: -1.547 local terms energy: -173.587317 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -50.585 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -464.844040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.844040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346044 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -127.637 Base-Backbone interact. energy: -1.528 local terms energy: -146.198726 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -489.945792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.945792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.619770 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.583 local terms energy: -169.588887 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -448.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057921 (E_RNA) where: Base-Base interactions energy: -307.641 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.380 local terms energy: -141.036842 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.609 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -432.195498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.195498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489613 (E_RNA) where: Base-Base interactions energy: -306.855 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.323 local terms energy: -125.311540 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -721.870920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.870920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.382551 (E_RNA) where: Base-Base interactions energy: -500.123 where: short stacking energy: -217.417 Base-Backbone interact. energy: 1.096 local terms energy: -226.356081 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 3.512 (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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -687.068325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.068325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.496374 (E_RNA) where: Base-Base interactions energy: -488.342 where: short stacking energy: -207.905 Base-Backbone interact. energy: -0.300 local terms energy: -200.854649 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -684.500302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.500302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.200479 (E_RNA) where: Base-Base interactions energy: -484.891 where: short stacking energy: -207.467 Base-Backbone interact. energy: 0.591 local terms energy: -201.901378 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 1.700 (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: 135 Temperature: 1.050000 Total energy: -662.497175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.497175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.017035 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -201.874 Base-Backbone interact. energy: 0.066 local terms energy: -205.439804 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 3.520 (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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -668.152988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.152988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.804213 (E_RNA) where: Base-Base interactions energy: -462.131 where: short stacking energy: -203.047 Base-Backbone interact. energy: -1.285 local terms energy: -207.387519 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -601.442610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.889551 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.134 local terms energy: -184.498838 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -54.514 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -482.278179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175820 (E_RNA) where: Base-Base interactions energy: -319.596 where: short stacking energy: -147.028 Base-Backbone interact. energy: 0.224 local terms energy: -164.803761 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -33.764 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -469.111642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.111642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.931043 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.053 local terms energy: -156.397537 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -445.181005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.181005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773330 (E_RNA) where: Base-Base interactions energy: -300.020 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.406 local terms energy: -145.347372 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -432.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641084 (E_RNA) where: Base-Base interactions energy: -288.967 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.519 local terms energy: -145.155148 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -27.489 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -712.507573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.507573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.142950 (E_RNA) where: Base-Base interactions energy: -503.068 where: short stacking energy: -210.504 Base-Backbone interact. energy: 0.802 local terms energy: -212.876829 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 2.635 (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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -690.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.875164 (E_RNA) where: Base-Base interactions energy: -483.605 where: short stacking energy: -203.491 Base-Backbone interact. energy: 1.349 local terms energy: -210.618773 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -688.675035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.896591 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -209.099 Base-Backbone interact. energy: -2.397 local terms energy: -196.259643 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -58.793 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -675.861113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.861113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.542912 (E_RNA) where: Base-Base interactions energy: -483.036 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.584 local terms energy: -194.923072 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 2.682 (S_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: 136 Temperature: 1.100000 Total energy: -671.445458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.445458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.633097 (E_RNA) where: Base-Base interactions energy: -474.138 where: short stacking energy: -202.388 Base-Backbone interact. energy: -1.978 local terms energy: -199.517326 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -585.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196722 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -162.622 Base-Backbone interact. energy: 1.398 local terms energy: -181.597856 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -487.044769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962245 (E_RNA) where: Base-Base interactions energy: -322.020 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.103 local terms energy: -165.839446 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.718 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -472.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.206832 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.695 local terms energy: -156.992492 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -479.063235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591649 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.180 local terms energy: -131.146352 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -440.967658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.967658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.431582 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.906 local terms energy: -135.114174 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -717.033607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.033607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.789433 (E_RNA) where: Base-Base interactions energy: -500.593 where: short stacking energy: -209.901 Base-Backbone interact. energy: 0.466 local terms energy: -218.662580 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -63.429 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -695.055484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.055484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.982831 (E_RNA) where: Base-Base interactions energy: -484.280 where: short stacking energy: -210.793 Base-Backbone interact. energy: 0.354 local terms energy: -215.056887 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -691.266909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.266909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.523273 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -210.432 Base-Backbone interact. energy: -0.764 local terms energy: -208.267498 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -669.791663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.791663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.976148 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.256 local terms energy: -191.748054 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -59.434 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -648.666799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.666799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249436 (E_RNA) where: Base-Base interactions energy: -455.746 where: short stacking energy: -200.646 Base-Backbone interact. energy: -1.989 local terms energy: -192.514481 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -55.759 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -608.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441860 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -190.191 Base-Backbone interact. energy: -0.391 local terms energy: -177.216594 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -512.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598053 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.850 local terms energy: -164.643171 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -474.595232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.595232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.014896 (E_RNA) where: Base-Base interactions energy: -322.808 where: short stacking energy: -147.431 Base-Backbone interact. energy: -1.338 local terms energy: -150.868886 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -475.075058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.286589 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.443 local terms energy: -154.618216 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -457.544190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.544190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.819151 (E_RNA) where: Base-Base interactions energy: -314.359 where: short stacking energy: -135.476 Base-Backbone interact. energy: -1.515 local terms energy: -142.944824 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -716.623051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.623051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.934064 (E_RNA) where: Base-Base interactions energy: -504.704 where: short stacking energy: -214.499 Base-Backbone interact. energy: -1.371 local terms energy: -212.859442 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -63.932 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -690.844652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.844652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.134835 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -210.663 Base-Backbone interact. energy: 0.908 local terms energy: -214.616822 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -672.161060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.161060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.952235 (E_RNA) where: Base-Base interactions energy: -473.237 where: short stacking energy: -195.394 Base-Backbone interact. energy: -0.350 local terms energy: -200.365062 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -54.044 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -657.894207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.894207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939306 (E_RNA) where: Base-Base interactions energy: -454.422 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.175 local terms energy: -205.342506 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -54.925 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -646.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.565787 (E_RNA) where: Base-Base interactions energy: -457.761 where: short stacking energy: -187.708 Base-Backbone interact. energy: 0.149 local terms energy: -190.953687 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -622.597944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.348245 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.614 local terms energy: -191.551392 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -54.332 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -499.689461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.689461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485843 (E_RNA) where: Base-Base interactions energy: -330.994 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.627 local terms energy: -168.865264 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -28.977 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -523.070494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550767 (E_RNA) where: Base-Base interactions energy: -356.153 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.352 local terms energy: -167.045553 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -46.915 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -485.926107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.926107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.117698 (E_RNA) where: Base-Base interactions energy: -333.953 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.169 local terms energy: -153.995946 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -34.081 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -437.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.237986 (E_RNA) where: Base-Base interactions energy: -296.755 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.741 local terms energy: -140.741919 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -713.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.705608 (E_RNA) where: Base-Base interactions energy: -492.946 where: short stacking energy: -207.580 Base-Backbone interact. energy: -1.530 local terms energy: -221.229826 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -62.140 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -692.074300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.074300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.458889 (E_RNA) where: Base-Base interactions energy: -483.203 where: short stacking energy: -207.323 Base-Backbone interact. energy: -1.156 local terms energy: -210.100306 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 2.385 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -693.589256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.589256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.425308 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -208.571 Base-Backbone interact. energy: -1.278 local terms energy: -220.784533 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -60.166 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -687.580510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.580510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.905323 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -208.667 Base-Backbone interact. energy: -0.452 local terms energy: -208.835311 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -59.539 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -653.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.384801 (E_RNA) where: Base-Base interactions energy: -453.636 where: short stacking energy: -199.439 Base-Backbone interact. energy: -0.820 local terms energy: -200.929655 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -596.891441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355915 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.166 local terms energy: -195.133754 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -470.653261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.900144 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.623 local terms energy: -161.900895 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -528.458997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.832342 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -154.768 Base-Backbone interact. energy: 1.077 local terms energy: -169.224668 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -39.725 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -501.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833447 (E_RNA) where: Base-Base interactions energy: -335.617 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.459 local terms energy: -165.757597 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -440.403187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131732 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.066 local terms energy: -159.975003 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -32.051 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -709.879325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.879325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.701460 (E_RNA) where: Base-Base interactions energy: -488.408 where: short stacking energy: -209.186 Base-Backbone interact. energy: 2.526 local terms energy: -226.818987 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -59.185 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -682.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.261471 (E_RNA) where: Base-Base interactions energy: -479.364 where: short stacking energy: -195.166 Base-Backbone interact. energy: -0.478 local terms energy: -204.418552 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -58.863 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -684.265947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.265947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.759728 (E_RNA) where: Base-Base interactions energy: -492.837 where: short stacking energy: -212.490 Base-Backbone interact. energy: -0.324 local terms energy: -193.598017 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -664.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.220135 (E_RNA) where: Base-Base interactions energy: -477.676 where: short stacking energy: -204.418 Base-Backbone interact. energy: -0.371 local terms energy: -189.173047 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 2.509 (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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -649.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.526220 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -194.128 Base-Backbone interact. energy: -1.532 local terms energy: -198.272072 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -58.552 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -621.748079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.748079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.381866 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -187.398 Base-Backbone interact. energy: -0.452 local terms energy: -184.144240 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.537 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -558.293550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245557 (E_RNA) where: Base-Base interactions energy: -379.352 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.209 local terms energy: -179.685008 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.489 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -471.476041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.476041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.004186 (E_RNA) where: Base-Base interactions energy: -321.353 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.211 local terms energy: -150.440192 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -457.856460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.856460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.296817 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.279 local terms energy: -151.052543 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -483.357339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575120 (E_RNA) where: Base-Base interactions energy: -323.013 where: short stacking energy: -156.530 Base-Backbone interact. energy: -1.151 local terms energy: -160.410770 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -34.176 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -704.358503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.358503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.260088 (E_RNA) where: Base-Base interactions energy: -483.856 where: short stacking energy: -204.904 Base-Backbone interact. energy: 0.351 local terms energy: -222.754663 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -60.281 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -705.803498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.803498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.428592 (E_RNA) where: Base-Base interactions energy: -495.308 where: short stacking energy: -210.719 Base-Backbone interact. energy: -0.899 local terms energy: -212.221749 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -60.373 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -681.682498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.682498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.385342 (E_RNA) where: Base-Base interactions energy: -475.999 where: short stacking energy: -207.381 Base-Backbone interact. energy: 1.483 local terms energy: -208.868873 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -62.201 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -660.751730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.719325 (E_RNA) where: Base-Base interactions energy: -456.786 where: short stacking energy: -197.187 Base-Backbone interact. energy: -0.260 local terms energy: -205.672651 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -56.248 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -647.063769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.063769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.981043 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.192 local terms energy: -186.947459 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -50.183 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -556.478819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046472 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.129 local terms energy: -185.602963 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 2.568 (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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -625.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.261819 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -196.128 Base-Backbone interact. energy: -0.245 local terms energy: -184.505606 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -54.436 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -506.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279541 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -145.535 Base-Backbone interact. energy: -1.476 local terms energy: -164.776354 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -447.048559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.180208 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.515 local terms energy: -145.491381 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -25.290 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -450.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.274968 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.535 local terms energy: -155.023796 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -697.084257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.897304 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -203.267 Base-Backbone interact. energy: -1.741 local terms energy: -212.273963 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 2.813 (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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -708.278605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.278605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.592809 (E_RNA) where: Base-Base interactions energy: -488.758 where: short stacking energy: -200.467 Base-Backbone interact. energy: -0.097 local terms energy: -221.737867 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 2.314 (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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -670.722828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.722828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.406572 (E_RNA) where: Base-Base interactions energy: -471.682 where: short stacking energy: -194.625 Base-Backbone interact. energy: -0.539 local terms energy: -201.186051 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 2.684 (S_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: -673.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.255389 (E_RNA) where: Base-Base interactions energy: -473.960 where: short stacking energy: -207.668 Base-Backbone interact. energy: -1.316 local terms energy: -199.979585 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -57.663 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -664.907689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.907689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.458745 (E_RNA) where: Base-Base interactions energy: -473.691 where: short stacking energy: -202.525 Base-Backbone interact. energy: -1.113 local terms energy: -192.654302 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -569.145252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303011 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.571 local terms energy: -177.711991 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 2.158 (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: 142 Temperature: 1.200000 Total energy: -619.332160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.332160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.878592 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.217 local terms energy: -178.971965 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -491.091018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401481 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.415 local terms energy: -163.095079 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.399 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: 142 Temperature: 1.300000 Total energy: -462.629273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.557213 (E_RNA) where: Base-Base interactions energy: -306.550 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.434 local terms energy: -156.572853 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -40.751 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -453.268786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.666937 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -143.980 Base-Backbone interact. energy: 1.630 local terms energy: -147.741729 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 3.398 (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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -690.166430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.166430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.555207 (E_RNA) where: Base-Base interactions energy: -490.477 where: short stacking energy: -202.544 Base-Backbone interact. energy: -0.172 local terms energy: -201.905960 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 2.389 (S_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: 143 Temperature: 0.950000 Total energy: -689.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.822605 (E_RNA) where: Base-Base interactions energy: -474.142 where: short stacking energy: -211.338 Base-Backbone interact. energy: -0.613 local terms energy: -218.067557 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 3.306 (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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -672.424511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.424511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.132979 (E_RNA) where: Base-Base interactions energy: -471.076 where: short stacking energy: -205.587 Base-Backbone interact. energy: -1.479 local terms energy: -201.578869 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -58.601 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -678.166646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.166646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.015539 (E_RNA) where: Base-Base interactions energy: -483.659 where: short stacking energy: -214.385 Base-Backbone interact. energy: -0.566 local terms energy: -197.790264 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 3.849 (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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -672.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.995494 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -200.204 Base-Backbone interact. energy: -1.031 local terms energy: -207.245782 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 3.796 (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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -607.961798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988480 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -187.007 Base-Backbone interact. energy: 2.622 local terms energy: -190.255363 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -541.861312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239111 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -170.288 Base-Backbone interact. energy: 0.003 local terms energy: -173.429155 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.064 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -481.618205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.618205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046795 (E_RNA) where: Base-Base interactions energy: -332.300 where: short stacking energy: -152.780 Base-Backbone interact. energy: 0.613 local terms energy: -152.359575 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -28.792 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -447.229479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.229479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.451255 (E_RNA) where: Base-Base interactions energy: -310.220 where: short stacking energy: -138.510 Base-Backbone interact. energy: 0.161 local terms energy: -137.392433 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -434.734267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.007599 (E_RNA) where: Base-Base interactions energy: -298.850 where: short stacking energy: -128.984 Base-Backbone interact. energy: 0.515 local terms energy: -136.672600 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -709.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320066 (E_RNA) where: Base-Base interactions energy: -491.570 where: short stacking energy: -222.772 Base-Backbone interact. energy: -1.451 local terms energy: -218.299526 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.295 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -697.203661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.203661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.280628 (E_RNA) where: Base-Base interactions energy: -491.340 where: short stacking energy: -204.768 Base-Backbone interact. energy: -0.529 local terms energy: -207.411816 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -679.539576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.539576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831847 (E_RNA) where: Base-Base interactions energy: -480.071 where: short stacking energy: -216.550 Base-Backbone interact. energy: -0.165 local terms energy: -201.596255 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: 2.292 (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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -660.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.203574 (E_RNA) where: Base-Base interactions energy: -459.514 where: short stacking energy: -206.109 Base-Backbone interact. energy: -0.738 local terms energy: -201.951054 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -57.900 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -644.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.325098 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -190.318 Base-Backbone interact. energy: -0.355 local terms energy: -205.008267 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -622.574288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.574288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.550565 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -195.816 Base-Backbone interact. energy: 0.888 local terms energy: -184.201438 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 3.976 (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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -517.799903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912894 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.190 local terms energy: -162.329847 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.752 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -480.573865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870984 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.700 local terms energy: -142.533014 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -470.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.017483 (E_RNA) where: Base-Base interactions energy: -316.546 where: short stacking energy: -147.162 Base-Backbone interact. energy: 1.092 local terms energy: -155.564074 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -33.645 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -439.291140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.291140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.063202 (E_RNA) where: Base-Base interactions energy: -296.320 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.350 local terms energy: -143.393314 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -716.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.931710 (E_RNA) where: Base-Base interactions energy: -502.248 where: short stacking energy: -214.300 Base-Backbone interact. energy: -0.383 local terms energy: -216.300338 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -682.559254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.288058 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -217.611 Base-Backbone interact. energy: -1.008 local terms energy: -201.947416 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -695.672827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.672827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.661674 (E_RNA) where: Base-Base interactions energy: -484.727 where: short stacking energy: -202.092 Base-Backbone interact. energy: -0.723 local terms energy: -212.212183 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -59.342 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -650.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.975138 (E_RNA) where: Base-Base interactions energy: -450.427 where: short stacking energy: -194.953 Base-Backbone interact. energy: -2.431 local terms energy: -200.116989 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 2.881 (S_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: 145 Temperature: 1.100000 Total energy: -651.957788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.957788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.341375 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -198.895 Base-Backbone interact. energy: -1.270 local terms energy: -198.144533 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -607.163074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640736 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -171.217 Base-Backbone interact. energy: 0.086 local terms energy: -195.467507 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -50.077 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -493.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.705079 (E_RNA) where: Base-Base interactions energy: -323.107 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.357 local terms energy: -172.241285 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -455.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.585916 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.974 local terms energy: -157.654057 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -462.394150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482654 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.330 local terms energy: -137.213095 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -431.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.591779 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -120.585 Base-Backbone interact. energy: -0.251 local terms energy: -143.981255 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -718.058666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.058666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582161 (E_RNA) where: Base-Base interactions energy: -495.924 where: short stacking energy: -208.304 Base-Backbone interact. energy: -1.531 local terms energy: -223.127377 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -681.807243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.807243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.249186 (E_RNA) where: Base-Base interactions energy: -472.133 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.315 local terms energy: -211.801243 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -663.625617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.625617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.783084 (E_RNA) where: Base-Base interactions energy: -483.894 where: short stacking energy: -195.038 Base-Backbone interact. energy: -0.901 local terms energy: -180.988010 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.337 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -670.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.165358 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -201.282 Base-Backbone interact. energy: -0.674 local terms energy: -189.323096 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -619.313413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.313413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.318610 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.298 local terms energy: -188.956981 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -55.355 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -601.792113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611555 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -180.425 Base-Backbone interact. energy: -0.552 local terms energy: -192.418947 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -526.804936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.174327 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.936 local terms energy: -178.439620 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -494.229782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.207314 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.636 local terms energy: -159.010081 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -26.171 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -461.926428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.864285 (E_RNA) where: Base-Base interactions energy: -307.571 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.194 local terms energy: -155.099020 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -33.297 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -453.144475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.144475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.883537 (E_RNA) where: Base-Base interactions energy: -311.699 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.328 local terms energy: -141.855871 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -717.746281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.746281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.212268 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -215.321 Base-Backbone interact. energy: -1.854 local terms energy: -221.749382 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -59.665 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -679.983649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.983649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.817553 (E_RNA) where: Base-Base interactions energy: -471.391 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.017 local terms energy: -213.409813 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -680.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.031895 (E_RNA) where: Base-Base interactions energy: -487.301 where: short stacking energy: -211.980 Base-Backbone interact. energy: -0.952 local terms energy: -193.779187 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -54.978 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -659.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.374520 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -197.114 Base-Backbone interact. energy: -0.638 local terms energy: -192.011684 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 2.835 (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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -642.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.537651 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.369 local terms energy: -199.771063 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -59.073 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -613.754957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664583 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -185.936 Base-Backbone interact. energy: 0.135 local terms energy: -182.983104 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -55.405 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -516.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.956087 (E_RNA) where: Base-Base interactions energy: -350.458 where: short stacking energy: -152.089 Base-Backbone interact. energy: -1.310 local terms energy: -165.187925 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -37.343 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -486.093585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.093585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698890 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -129.330 Base-Backbone interact. energy: -1.575 local terms energy: -164.275756 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 2.605 (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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -465.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625457 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.002 local terms energy: -163.223341 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -444.378244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.378244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812496 (E_RNA) where: Base-Base interactions energy: -295.442 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.415 local terms energy: -148.954824 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.410 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: 148 Temperature: 0.900000 Total energy: -707.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.647930 (E_RNA) where: Base-Base interactions energy: -495.712 where: short stacking energy: -223.809 Base-Backbone interact. energy: 0.075 local terms energy: -215.010602 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -691.985107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.985107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.066835 (E_RNA) where: Base-Base interactions energy: -481.210 where: short stacking energy: -212.228 Base-Backbone interact. energy: 0.393 local terms energy: -215.249631 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -677.152116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.152116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.513342 (E_RNA) where: Base-Base interactions energy: -482.744 where: short stacking energy: -214.749 Base-Backbone interact. energy: -1.242 local terms energy: -195.526738 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -664.389148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.389148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.523419 (E_RNA) where: Base-Base interactions energy: -481.284 where: short stacking energy: -200.095 Base-Backbone interact. energy: 2.417 local terms energy: -187.655919 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -634.333799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.333799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.446725 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.750 local terms energy: -204.127239 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -51.036 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -631.650624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.650624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.414653 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -185.977 Base-Backbone interact. energy: -2.009 local terms energy: -196.449893 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 1.764 (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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -556.220131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428394 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -179.475 Base-Backbone interact. energy: -0.360 local terms energy: -167.154520 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.206 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -497.551706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.018573 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.402 local terms energy: -157.315725 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -33.920 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -446.031838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.031838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210906 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -134.123 Base-Backbone interact. energy: 3.375 local terms energy: -148.832430 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -33.035 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -426.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595799 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -126.133 Base-Backbone interact. energy: -0.516 local terms energy: -137.632362 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -705.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.482499 (E_RNA) where: Base-Base interactions energy: -495.412 where: short stacking energy: -202.425 Base-Backbone interact. energy: -1.059 local terms energy: -211.011636 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -59.246 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -690.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.399192 (E_RNA) where: Base-Base interactions energy: -489.479 where: short stacking energy: -204.949 Base-Backbone interact. energy: -1.559 local terms energy: -202.360644 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 3.172 (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: 149 Temperature: 1.000000 Total energy: -682.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.599187 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -207.180 Base-Backbone interact. energy: -0.674 local terms energy: -204.139926 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -657.381472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.381472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.995314 (E_RNA) where: Base-Base interactions energy: -456.692 where: short stacking energy: -210.045 Base-Backbone interact. energy: -0.660 local terms energy: -202.642917 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -62.793 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -643.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205730 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -203.537 Base-Backbone interact. energy: 0.509 local terms energy: -181.614845 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -670.129552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.129552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.092916 (E_RNA) where: Base-Base interactions energy: -470.640 where: short stacking energy: -197.328 Base-Backbone interact. energy: -1.084 local terms energy: -199.368478 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -56.516 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: 149 Temperature: 1.200000 Total energy: -532.448112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689823 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.587 local terms energy: -174.082453 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -488.191414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828245 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.469 local terms energy: -169.260950 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -485.030519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.030519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.362989 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.286 local terms energy: -159.403323 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -461.066079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.066079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.593985 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -128.386 Base-Backbone interact. energy: 0.291 local terms energy: -143.664123 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -702.277768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.277768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.303119 (E_RNA) where: Base-Base interactions energy: -500.246 where: short stacking energy: -213.996 Base-Backbone interact. energy: -1.413 local terms energy: -203.643911 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -57.547 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -696.796024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.796024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961665 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -212.204 Base-Backbone interact. energy: -0.678 local terms energy: -203.643871 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -683.103238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.637292 (E_RNA) where: Base-Base interactions energy: -485.113 where: short stacking energy: -215.278 Base-Backbone interact. energy: -0.425 local terms energy: -199.099224 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -60.752 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -671.971488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.444414 (E_RNA) where: Base-Base interactions energy: -480.021 where: short stacking energy: -221.832 Base-Backbone interact. energy: -0.565 local terms energy: -192.858597 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -58.982 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -657.116302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.116302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.299326 (E_RNA) where: Base-Base interactions energy: -467.751 where: short stacking energy: -201.965 Base-Backbone interact. energy: -1.094 local terms energy: -189.454104 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -54.781 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -624.489551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.489551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.756969 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -175.551 Base-Backbone interact. energy: 0.245 local terms energy: -186.306286 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -531.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509727 (E_RNA) where: Base-Base interactions energy: -369.427 where: short stacking energy: -157.125 Base-Backbone interact. energy: 0.065 local terms energy: -162.147721 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -520.355233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993759 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.590 local terms energy: -169.941708 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -459.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002417 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.437 local terms energy: -150.128961 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -432.418140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.418140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782512 (E_RNA) where: Base-Base interactions energy: -295.053 where: short stacking energy: -126.122 Base-Backbone interact. energy: 0.958 local terms energy: -138.687538 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -717.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.398566 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.108 local terms energy: -219.894596 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -695.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.385839 (E_RNA) where: Base-Base interactions energy: -479.211 where: short stacking energy: -208.566 Base-Backbone interact. energy: -0.167 local terms energy: -219.008077 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -669.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.486231 (E_RNA) where: Base-Base interactions energy: -457.457 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.807 local terms energy: -214.221518 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -640.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.631815 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -199.713 Base-Backbone interact. energy: -0.417 local terms energy: -189.425774 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -52.744 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: 151 Temperature: 1.100000 Total energy: -672.580409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.580409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.951437 (E_RNA) where: Base-Base interactions energy: -470.888 where: short stacking energy: -200.717 Base-Backbone interact. energy: 0.299 local terms energy: -204.361911 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -631.715439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.715439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.160779 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -180.515 Base-Backbone interact. energy: 2.434 local terms energy: -195.719117 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -50.137 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -531.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363108 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -165.449 Base-Backbone interact. energy: 0.458 local terms energy: -168.338398 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -499.090571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.090571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580620 (E_RNA) where: Base-Base interactions energy: -346.338 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.699 local terms energy: -153.543486 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -28.343 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -443.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.217470 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.108 local terms energy: -117.358042 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -25.379 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -427.301748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.301748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.734242 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.508 local terms energy: -152.817045 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -706.634586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.634586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.076074 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -215.465 Base-Backbone interact. energy: -0.804 local terms energy: -222.319465 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -59.216 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -695.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.111065 (E_RNA) where: Base-Base interactions energy: -493.578 where: short stacking energy: -213.828 Base-Backbone interact. energy: -0.916 local terms energy: -202.617364 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -62.607 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -673.382942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.382942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.737494 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -210.490 Base-Backbone interact. energy: -1.637 local terms energy: -202.946519 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -641.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.027451 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -185.061 Base-Backbone interact. energy: -0.415 local terms energy: -197.018760 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -52.714 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -660.614047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.614047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.934121 (E_RNA) where: Base-Base interactions energy: -461.091 where: short stacking energy: -200.906 Base-Backbone interact. energy: -0.528 local terms energy: -201.315270 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -631.123740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.123740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.214287 (E_RNA) where: Base-Base interactions energy: -455.239 where: short stacking energy: -184.396 Base-Backbone interact. energy: -1.589 local terms energy: -174.385856 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -557.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535040 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.355 local terms energy: -182.313091 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -533.073214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993448 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.323 local terms energy: -168.105377 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.706 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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -445.458098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.955076 (E_RNA) where: Base-Base interactions energy: -287.171 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.399 local terms energy: -159.385425 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -447.958063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720843 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -129.095 Base-Backbone interact. energy: 0.731 local terms energy: -152.551100 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.137 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: 153 Temperature: 0.900000 Total energy: -713.133190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.133190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.343413 (E_RNA) where: Base-Base interactions energy: -511.717 where: short stacking energy: -220.959 Base-Backbone interact. energy: -0.793 local terms energy: -203.833188 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -690.092144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.092144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.975508 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -212.470 Base-Backbone interact. energy: -1.024 local terms energy: -201.047764 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -65.023 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: 153 Temperature: 1.000000 Total energy: -684.949703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.949703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.587616 (E_RNA) where: Base-Base interactions energy: -486.602 where: short stacking energy: -212.264 Base-Backbone interact. energy: -0.641 local terms energy: -200.345009 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -59.829 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -670.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.754496 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -205.971 Base-Backbone interact. energy: -0.918 local terms energy: -190.673756 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -56.273 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -641.881113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.881113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.966855 (E_RNA) where: Base-Base interactions energy: -452.777 where: short stacking energy: -185.700 Base-Backbone interact. energy: 0.381 local terms energy: -189.570660 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -625.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.426308 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -188.308 Base-Backbone interact. energy: -1.333 local terms energy: -185.078661 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -546.077480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353158 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -169.919 Base-Backbone interact. energy: 0.072 local terms energy: -165.196231 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -49.148 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -540.063242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696501 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -172.573 Base-Backbone interact. energy: 1.760 local terms energy: -158.116635 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -43.555 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -435.260744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.260744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.496921 (E_RNA) where: Base-Base interactions energy: -295.788 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.935 local terms energy: -141.774126 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -486.771823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207257 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -141.122 Base-Backbone interact. energy: 0.532 local terms energy: -157.587919 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -703.769669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.769669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.785963 (E_RNA) where: Base-Base interactions energy: -496.880 where: short stacking energy: -216.354 Base-Backbone interact. energy: -0.627 local terms energy: -209.278779 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -691.107705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.107705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.762531 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -211.852 Base-Backbone interact. energy: -1.099 local terms energy: -210.708041 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -681.369163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.369163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.429089 (E_RNA) where: Base-Base interactions energy: -474.516 where: short stacking energy: -209.083 Base-Backbone interact. energy: -0.333 local terms energy: -209.580044 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 3.060 (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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -671.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.173776 (E_RNA) where: Base-Base interactions energy: -481.119 where: short stacking energy: -200.844 Base-Backbone interact. energy: 0.970 local terms energy: -193.024390 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -57.596 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -674.878865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.462712 (E_RNA) where: Base-Base interactions energy: -468.060 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.725 local terms energy: -206.677339 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -624.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715001 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -176.472 Base-Backbone interact. energy: 0.734 local terms energy: -184.454041 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.639 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -565.796554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917077 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -177.130 Base-Backbone interact. energy: 0.759 local terms energy: -179.574840 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.807467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181455 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.283 local terms energy: -161.728300 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.711 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -486.087350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.691029 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -137.026 Base-Backbone interact. energy: -1.374 local terms energy: -136.748019 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -36.715 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: 154 Temperature: 1.350000 Total energy: -445.872243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.747830 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.427 local terms energy: -146.213358 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -27.912 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -701.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.572124 (E_RNA) where: Base-Base interactions energy: -491.253 where: short stacking energy: -206.750 Base-Backbone interact. energy: -0.844 local terms energy: -211.475492 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -54.697 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -692.907831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.907831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.182297 (E_RNA) where: Base-Base interactions energy: -479.525 where: short stacking energy: -206.527 Base-Backbone interact. energy: -1.226 local terms energy: -213.431666 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -58.969 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -675.899100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.070265 (E_RNA) where: Base-Base interactions energy: -474.809 where: short stacking energy: -212.392 Base-Backbone interact. energy: 0.887 local terms energy: -204.148416 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -59.254 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -671.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.218318 (E_RNA) where: Base-Base interactions energy: -473.295 where: short stacking energy: -201.575 Base-Backbone interact. energy: -0.566 local terms energy: -198.357011 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -56.332 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -671.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300646 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.402 local terms energy: -203.178791 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -57.690 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -626.598408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.598408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.710995 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -182.369 Base-Backbone interact. energy: -1.098 local terms energy: -181.752174 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -551.262141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403383 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -167.335 Base-Backbone interact. energy: 0.147 local terms energy: -163.649722 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -522.784190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688945 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -159.919 Base-Backbone interact. energy: 1.044 local terms energy: -161.174866 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -41.878 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: 155 Temperature: 1.300000 Total energy: -465.897192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.467355 (E_RNA) where: Base-Base interactions energy: -302.408 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.327 local terms energy: -164.731974 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -444.185201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.185201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721430 (E_RNA) where: Base-Base interactions energy: -317.471 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.342 local terms energy: -126.907950 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -25.957 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: 156 Temperature: 0.900000 Total energy: -700.825076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.825076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.039093 (E_RNA) where: Base-Base interactions energy: -478.447 where: short stacking energy: -214.166 Base-Backbone interact. energy: -0.378 local terms energy: -224.213657 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -697.429806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.461420 (E_RNA) where: Base-Base interactions energy: -491.230 where: short stacking energy: -204.986 Base-Backbone interact. energy: -0.118 local terms energy: -208.113125 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -679.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.519543 (E_RNA) where: Base-Base interactions energy: -462.591 where: short stacking energy: -208.222 Base-Backbone interact. energy: -0.287 local terms energy: -218.641218 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -668.930867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.930867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.817364 (E_RNA) where: Base-Base interactions energy: -470.963 where: short stacking energy: -209.466 Base-Backbone interact. energy: -0.052 local terms energy: -199.801922 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -659.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.473387 (E_RNA) where: Base-Base interactions energy: -460.482 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.367 local terms energy: -200.624328 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -613.186891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426415 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -178.139 Base-Backbone interact. energy: -0.421 local terms energy: -181.855809 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -553.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.849379 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.901 local terms energy: -181.617143 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -497.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.706358 (E_RNA) where: Base-Base interactions energy: -351.349 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.438 local terms energy: -145.919394 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -469.409825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.932882 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.218 local terms energy: -147.465614 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -434.819265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.819265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.950315 (E_RNA) where: Base-Base interactions energy: -294.967 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.309 local terms energy: -139.673994 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -699.224250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.224250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.492461 (E_RNA) where: Base-Base interactions energy: -484.850 where: short stacking energy: -210.397 Base-Backbone interact. energy: -1.307 local terms energy: -215.335147 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -708.334133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032146 (E_RNA) where: Base-Base interactions energy: -496.656 where: short stacking energy: -200.409 Base-Backbone interact. energy: -1.682 local terms energy: -212.694338 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 2.698 (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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -667.317764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.317764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.145784 (E_RNA) where: Base-Base interactions energy: -462.960 where: short stacking energy: -205.208 Base-Backbone interact. energy: -0.234 local terms energy: -206.951860 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -61.338 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -649.130652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.130652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.926780 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -204.333 Base-Backbone interact. energy: 0.016 local terms energy: -189.100300 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -646.456628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.237769 (E_RNA) where: Base-Base interactions energy: -452.755 where: short stacking energy: -197.706 Base-Backbone interact. energy: 0.120 local terms energy: -196.602643 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -54.529 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -633.425635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853522 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -186.182 Base-Backbone interact. energy: 0.267 local terms energy: -200.828738 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -51.294 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -542.930706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186195 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.130 local terms energy: -177.018436 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 2.255 (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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -475.503246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.503246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655571 (E_RNA) where: Base-Base interactions energy: -314.195 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.286 local terms energy: -161.174491 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -475.843004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090802 (E_RNA) where: Base-Base interactions energy: -328.488 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.037 local terms energy: -148.565250 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -441.573496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.573496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.078042 (E_RNA) where: Base-Base interactions energy: -283.197 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.386 local terms energy: -158.494516 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -721.621289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.621289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.230913 (E_RNA) where: Base-Base interactions energy: -514.854 where: short stacking energy: -223.045 Base-Backbone interact. energy: 2.224 local terms energy: -211.601705 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 2.610 (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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -700.345148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115032 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -217.262 Base-Backbone interact. energy: 0.107 local terms energy: -210.239837 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -686.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.036653 (E_RNA) where: Base-Base interactions energy: -477.872 where: short stacking energy: -216.534 Base-Backbone interact. energy: 0.597 local terms energy: -210.761070 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -643.443537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.443537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.651424 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -196.898 Base-Backbone interact. energy: 2.439 local terms energy: -197.994309 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -58.559 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -653.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.819686 (E_RNA) where: Base-Base interactions energy: -463.084 where: short stacking energy: -202.170 Base-Backbone interact. energy: -1.168 local terms energy: -191.567319 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -52.423 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -640.649406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.649406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.042398 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -193.675 Base-Backbone interact. energy: -1.380 local terms energy: -191.392826 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -581.411341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631159 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -189.781 Base-Backbone interact. energy: 0.314 local terms energy: -173.378723 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -465.703434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949201 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -147.282 Base-Backbone interact. energy: 0.163 local terms energy: -150.184618 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 2.246 (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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -441.665149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.007658 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.482 local terms energy: -142.665229 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -454.748548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.748548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.387475 (E_RNA) where: Base-Base interactions energy: -315.636 where: short stacking energy: -138.267 Base-Backbone interact. energy: 0.709 local terms energy: -141.460266 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -29.686 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -727.206990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.206990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.089904 (E_RNA) where: Base-Base interactions energy: -515.201 where: short stacking energy: -209.101 Base-Backbone interact. energy: -0.580 local terms energy: -214.308587 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 2.883 (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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -701.552633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.552633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.119668 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -205.460 Base-Backbone interact. energy: 0.191 local terms energy: -219.340481 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -678.496270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.496270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.108263 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -200.769 Base-Backbone interact. energy: -0.245 local terms energy: -215.383850 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -59.363 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -686.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.062085 (E_RNA) where: Base-Base interactions energy: -486.439 where: short stacking energy: -207.959 Base-Backbone interact. energy: -1.891 local terms energy: -199.731757 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -618.480429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.480429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944800 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -188.250 Base-Backbone interact. energy: -0.330 local terms energy: -186.878058 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -52.266 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -641.297736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.297736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.895349 (E_RNA) where: Base-Base interactions energy: -464.948 where: short stacking energy: -182.940 Base-Backbone interact. energy: -1.142 local terms energy: -175.804762 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -53.360 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -485.435090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.435090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636391 (E_RNA) where: Base-Base interactions energy: -318.631 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.642 local terms energy: -167.647338 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -464.322594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.322594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.168607 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -135.462 Base-Backbone interact. energy: 7.152 local terms energy: -153.064597 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -24.018 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -454.873653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252472 (E_RNA) where: Base-Base interactions energy: -315.455 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.377 local terms energy: -139.420839 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -450.418188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.418188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881123 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.657 local terms energy: -150.475502 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -724.055041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.055041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.651268 (E_RNA) where: Base-Base interactions energy: -517.750 where: short stacking energy: -219.992 Base-Backbone interact. energy: -0.260 local terms energy: -208.640562 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -690.475897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.475897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.837996 (E_RNA) where: Base-Base interactions energy: -480.689 where: short stacking energy: -218.875 Base-Backbone interact. energy: 0.184 local terms energy: -211.333184 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -63.642 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -690.449993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.224249 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -210.651 Base-Backbone interact. energy: 0.077 local terms energy: -211.424261 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 1.774 (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: 160 Temperature: 1.050000 Total energy: -654.294332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.294332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.588674 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -193.184 Base-Backbone interact. energy: 0.441 local terms energy: -207.334593 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -59.789 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -663.598495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.598495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.720271 (E_RNA) where: Base-Base interactions energy: -461.557 where: short stacking energy: -208.086 Base-Backbone interact. energy: -1.229 local terms energy: -200.934680 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -620.176820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.595047 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -177.359 Base-Backbone interact. energy: -0.207 local terms energy: -197.950603 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -54.227 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -503.093566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374480 (E_RNA) where: Base-Base interactions energy: -342.867 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.553 local terms energy: -159.955358 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -497.603615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.603615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823423 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.002 local terms energy: -162.253321 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -479.606057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.606057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.104591 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.278 local terms energy: -168.796519 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -37.039 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -437.118728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.118728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.543910 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.502 local terms energy: -138.501176 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -720.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.052967 (E_RNA) where: Base-Base interactions energy: -499.795 where: short stacking energy: -210.417 Base-Backbone interact. energy: -1.525 local terms energy: -222.732274 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 3.679 (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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -673.831399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.831399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.763187 (E_RNA) where: Base-Base interactions energy: -478.325 where: short stacking energy: -205.809 Base-Backbone interact. energy: -1.066 local terms energy: -196.371697 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.932 (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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -677.386642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.386642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.153317 (E_RNA) where: Base-Base interactions energy: -463.968 where: short stacking energy: -201.574 Base-Backbone interact. energy: -0.250 local terms energy: -214.935935 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -58.014 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -660.357282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.357282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.513796 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -198.068 Base-Backbone interact. energy: -1.253 local terms energy: -199.641611 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -649.149442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.262742 (E_RNA) where: Base-Base interactions energy: -450.060 where: short stacking energy: -178.867 Base-Backbone interact. energy: -1.765 local terms energy: -197.437765 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -629.219249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.177974 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -184.710 Base-Backbone interact. energy: -0.161 local terms energy: -191.210481 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -53.497 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -507.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.338037 (E_RNA) where: Base-Base interactions energy: -342.526 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.137 local terms energy: -165.675745 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -34.103 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -481.205387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211649 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.289 local terms energy: -154.287443 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.815368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.867492 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.554 local terms energy: -140.394819 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -439.094016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.383073 (E_RNA) where: Base-Base interactions energy: -303.248 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.321 local terms energy: -135.814007 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -706.657367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.047114 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -205.887 Base-Backbone interact. energy: -0.933 local terms energy: -211.217854 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -56.567 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -683.395307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.395307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.923902 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -195.897 Base-Backbone interact. energy: -1.522 local terms energy: -208.482962 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -59.780 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -675.175130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.175130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.202363 (E_RNA) where: Base-Base interactions energy: -473.291 where: short stacking energy: -194.322 Base-Backbone interact. energy: -0.222 local terms energy: -203.689956 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -654.803626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.803626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.894575 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -180.341 Base-Backbone interact. energy: -1.794 local terms energy: -201.696454 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -651.031961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.031961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.648993 (E_RNA) where: Base-Base interactions energy: -460.282 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.088 local terms energy: -190.279002 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -55.059 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -638.258653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.306169 (E_RNA) where: Base-Base interactions energy: -451.255 where: short stacking energy: -193.031 Base-Backbone interact. energy: -1.209 local terms energy: -186.842018 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -55.001 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -499.833759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100115 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.924 local terms energy: -144.674601 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -486.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424322 (E_RNA) where: Base-Base interactions energy: -330.406 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.727 local terms energy: -156.290613 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.866 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -439.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.676515 (E_RNA) where: Base-Base interactions energy: -312.364 where: short stacking energy: -139.579 Base-Backbone interact. energy: -1.494 local terms energy: -126.818638 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 1.469 (S_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: 162 Temperature: 1.350000 Total energy: -446.270526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.270526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556465 (E_RNA) where: Base-Base interactions energy: -289.129 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.382 local terms energy: -157.045733 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -709.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.707850 (E_RNA) where: Base-Base interactions energy: -500.657 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.709 local terms energy: -212.342432 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -57.559 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -692.802480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.802480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.420713 (E_RNA) where: Base-Base interactions energy: -485.077 where: short stacking energy: -217.611 Base-Backbone interact. energy: 1.342 local terms energy: -210.685379 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -58.210 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -672.735722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.735722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.770770 (E_RNA) where: Base-Base interactions energy: -465.692 where: short stacking energy: -196.868 Base-Backbone interact. energy: 0.053 local terms energy: -209.132035 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -664.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.113996 (E_RNA) where: Base-Base interactions energy: -473.513 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.630 local terms energy: -190.971761 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -55.245 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -616.156739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.622002 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.900 local terms energy: -199.469001 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -47.906 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: 163 Temperature: 1.150000 Total energy: -645.495606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.495606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.137773 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -202.374 Base-Backbone interact. energy: -0.047 local terms energy: -199.486307 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -54.249 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -509.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737749 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.284 local terms energy: -154.721018 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -34.761 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -475.125116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.720056 (E_RNA) where: Base-Base interactions energy: -331.083 where: short stacking energy: -151.477 Base-Backbone interact. energy: 2.463 local terms energy: -147.100485 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -33.162 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: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -453.717340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.717340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851422 (E_RNA) where: Base-Base interactions energy: -311.649 where: short stacking energy: -143.764 Base-Backbone interact. energy: 0.139 local terms energy: -144.341309 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -451.517129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.517129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.671840 (E_RNA) where: Base-Base interactions energy: -304.555 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.700 local terms energy: -147.816459 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -706.221550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.221550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.629119 (E_RNA) where: Base-Base interactions energy: -493.321 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.512 local terms energy: -214.795874 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 2.408 (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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -704.845153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.845153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.646563 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -219.142 Base-Backbone interact. energy: -0.417 local terms energy: -214.030730 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -58.253 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: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -685.372744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.372744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.159564 (E_RNA) where: Base-Base interactions energy: -472.250 where: short stacking energy: -210.833 Base-Backbone interact. energy: 0.826 local terms energy: -215.735396 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -58.899 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -660.535094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.535094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.945154 (E_RNA) where: Base-Base interactions energy: -457.178 where: short stacking energy: -193.952 Base-Backbone interact. energy: 0.590 local terms energy: -207.357586 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -641.460022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.460022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.309586 (E_RNA) where: Base-Base interactions energy: -452.999 where: short stacking energy: -188.351 Base-Backbone interact. energy: -0.492 local terms energy: -188.818700 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -52.833 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -627.485677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.485677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.746488 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.810 local terms energy: -174.066503 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -488.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722431 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.854 local terms energy: -168.127177 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.220 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -506.612222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709917 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -149.616 Base-Backbone interact. energy: 1.313 local terms energy: -158.702134 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -464.434170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.434170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.300317 (E_RNA) where: Base-Base interactions energy: -330.314 where: short stacking energy: -134.224 Base-Backbone interact. energy: -1.088 local terms energy: -135.897582 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 2.866 (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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -428.641150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.641150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.882492 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -122.213 Base-Backbone interact. energy: 0.292 local terms energy: -134.710934 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -24.903 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -710.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.074622 (E_RNA) where: Base-Base interactions energy: -494.316 where: short stacking energy: -209.548 Base-Backbone interact. energy: -1.015 local terms energy: -217.743724 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -688.829235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.829235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.355396 (E_RNA) where: Base-Base interactions energy: -487.638 where: short stacking energy: -202.917 Base-Backbone interact. energy: -0.953 local terms energy: -201.764976 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -680.039425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.039425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.564116 (E_RNA) where: Base-Base interactions energy: -481.770 where: short stacking energy: -206.130 Base-Backbone interact. energy: -0.579 local terms energy: -200.215224 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -676.140029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.140029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.924225 (E_RNA) where: Base-Base interactions energy: -476.913 where: short stacking energy: -209.239 Base-Backbone interact. energy: -0.922 local terms energy: -202.089178 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -57.359 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -677.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.341864 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -209.833 Base-Backbone interact. energy: 0.944 local terms energy: -206.863174 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -645.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.077138 (E_RNA) where: Base-Base interactions energy: -465.147 where: short stacking energy: -185.419 Base-Backbone interact. energy: -2.860 local terms energy: -178.070353 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -483.569782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070086 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -147.831 Base-Backbone interact. energy: 3.337 local terms energy: -153.548952 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -491.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.285295 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.578 local terms energy: -155.022095 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -434.610901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.610901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.448930 (E_RNA) where: Base-Base interactions energy: -301.905 where: short stacking energy: -127.191 Base-Backbone interact. energy: 2.235 local terms energy: -137.778202 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -426.824750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.405797 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -115.823 Base-Backbone interact. energy: 0.200 local terms energy: -133.846195 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -697.662044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.662044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.582029 (E_RNA) where: Base-Base interactions energy: -487.715 where: short stacking energy: -204.110 Base-Backbone interact. energy: -0.751 local terms energy: -211.115892 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -58.613 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -710.740598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.948302 (E_RNA) where: Base-Base interactions energy: -498.813 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.808 local terms energy: -214.327017 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -690.210876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.545119 (E_RNA) where: Base-Base interactions energy: -490.269 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.695 local terms energy: -201.580748 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -669.881577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.881577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.964748 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -205.870 Base-Backbone interact. energy: -0.277 local terms energy: -202.924831 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -659.871412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.871412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.096886 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.182 local terms energy: -199.626545 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -640.254377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.254377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016598 (E_RNA) where: Base-Base interactions energy: -457.220 where: short stacking energy: -197.823 Base-Backbone interact. energy: 3.559 local terms energy: -187.355634 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -479.965676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.733858 (E_RNA) where: Base-Base interactions energy: -326.047 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.684 local terms energy: -154.002569 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -35.265 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -482.084082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.084082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.446488 (E_RNA) where: Base-Base interactions energy: -323.928 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.596 local terms energy: -159.922582 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -33.786 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -456.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.286452 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -139.863 Base-Backbone interact. energy: 1.712 local terms energy: -146.181293 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.574 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -428.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.706564 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -122.904 Base-Backbone interact. energy: -1.165 local terms energy: -140.622054 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -707.581335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.581335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.755371 (E_RNA) where: Base-Base interactions energy: -488.784 where: short stacking energy: -200.559 Base-Backbone interact. energy: -0.872 local terms energy: -220.099426 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -696.950134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.950134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.122908 (E_RNA) where: Base-Base interactions energy: -491.026 where: short stacking energy: -204.820 Base-Backbone interact. energy: -0.617 local terms energy: -207.480691 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -55.033 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -686.044645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.044645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.249879 (E_RNA) where: Base-Base interactions energy: -471.927 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.763 local terms energy: -215.560339 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 2.205 (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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -665.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.168406 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -208.564 Base-Backbone interact. energy: -0.364 local terms energy: -201.866290 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -638.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.472859 (E_RNA) where: Base-Base interactions energy: -466.476 where: short stacking energy: -214.102 Base-Backbone interact. energy: 1.207 local terms energy: -176.204022 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -642.889359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.696041 (E_RNA) where: Base-Base interactions energy: -458.350 where: short stacking energy: -196.718 Base-Backbone interact. energy: -0.106 local terms energy: -185.240617 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -53.559 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.606212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299473 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.334 local terms energy: -174.765865 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -466.925563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.078616 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.819 local terms energy: -144.934052 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -457.257893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.257893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.539074 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -130.444 Base-Backbone interact. energy: 1.620 local terms energy: -158.465527 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -443.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121430 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.448 local terms energy: -145.029356 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -705.826982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.826982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.631003 (E_RNA) where: Base-Base interactions energy: -491.328 where: short stacking energy: -212.417 Base-Backbone interact. energy: -0.349 local terms energy: -215.953688 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -58.722 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -690.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.527197 (E_RNA) where: Base-Base interactions energy: -490.733 where: short stacking energy: -213.472 Base-Backbone interact. energy: -1.269 local terms energy: -200.525182 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -679.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.097889 (E_RNA) where: Base-Base interactions energy: -470.972 where: short stacking energy: -200.496 Base-Backbone interact. energy: 1.034 local terms energy: -210.160388 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -667.309822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.309822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.657514 (E_RNA) where: Base-Base interactions energy: -471.923 where: short stacking energy: -194.998 Base-Backbone interact. energy: 2.950 local terms energy: -201.684557 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -647.178893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.178893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.095395 (E_RNA) where: Base-Base interactions energy: -458.550 where: short stacking energy: -199.938 Base-Backbone interact. energy: -1.630 local terms energy: -188.916211 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -55.383 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -603.893872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348916 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -181.104 Base-Backbone interact. energy: 0.062 local terms energy: -188.513462 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -56.711 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -489.013274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.013274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937855 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -142.895 Base-Backbone interact. energy: -1.417 local terms energy: -171.632240 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -32.749 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -497.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990217 (E_RNA) where: Base-Base interactions energy: -336.409 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.348 local terms energy: -162.232761 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -457.264396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.264396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.073415 (E_RNA) where: Base-Base interactions energy: -315.050 where: short stacking energy: -148.979 Base-Backbone interact. energy: 0.530 local terms energy: -145.553168 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 2.809 (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: 168 Temperature: 1.350000 Total energy: -445.459421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.459421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.089913 (E_RNA) where: Base-Base interactions energy: -299.403 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.706 local terms energy: -145.980670 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -35.186 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -712.070897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.070897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.085094 (E_RNA) where: Base-Base interactions energy: -493.771 where: short stacking energy: -201.853 Base-Backbone interact. energy: -0.455 local terms energy: -218.859149 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -61.230 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -699.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.189136 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -213.080 Base-Backbone interact. energy: 1.113 local terms energy: -220.314714 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -60.436 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -665.101966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.101966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.404564 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -208.919 Base-Backbone interact. energy: 0.421 local terms energy: -202.567881 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -654.004003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.004003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.334385 (E_RNA) where: Base-Base interactions energy: -473.657 where: short stacking energy: -186.766 Base-Backbone interact. energy: -1.055 local terms energy: -181.623012 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.768 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -647.406527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.406527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.478789 (E_RNA) where: Base-Base interactions energy: -450.196 where: short stacking energy: -183.019 Base-Backbone interact. energy: 2.333 local terms energy: -201.615728 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -52.051 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -607.845555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508460 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -168.483 Base-Backbone interact. energy: -1.570 local terms energy: -178.099522 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -495.586351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.586351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.222902 (E_RNA) where: Base-Base interactions energy: -327.290 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.378 local terms energy: -168.555474 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -499.208308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626169 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -159.942 Base-Backbone interact. energy: 0.274 local terms energy: -161.843325 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -448.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514639 (E_RNA) where: Base-Base interactions energy: -297.623 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.217 local terms energy: -152.674616 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -442.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555460 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.273 local terms energy: -152.098246 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -696.018749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.018749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.811097 (E_RNA) where: Base-Base interactions energy: -483.499 where: short stacking energy: -220.291 Base-Backbone interact. energy: -0.609 local terms energy: -213.703912 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -62.902 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -680.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.246366 (E_RNA) where: Base-Base interactions energy: -476.770 where: short stacking energy: -194.397 Base-Backbone interact. energy: -1.296 local terms energy: -202.180391 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -680.348620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.348620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.435636 (E_RNA) where: Base-Base interactions energy: -483.647 where: short stacking energy: -212.669 Base-Backbone interact. energy: -1.691 local terms energy: -195.097893 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -674.211290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.211290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.588076 (E_RNA) where: Base-Base interactions energy: -458.107 where: short stacking energy: -201.689 Base-Backbone interact. energy: -1.277 local terms energy: -216.204314 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -60.712 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -630.700285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.700285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.149349 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -183.893 Base-Backbone interact. energy: -0.063 local terms energy: -203.722568 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 2.449 (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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -640.400854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.400854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.975076 (E_RNA) where: Base-Base interactions energy: -456.455 where: short stacking energy: -186.138 Base-Backbone interact. energy: 0.781 local terms energy: -186.301097 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -506.912184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.479512 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.886 local terms energy: -181.991546 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -472.502080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.502080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.692476 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.757 local terms energy: -155.528125 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -478.468082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.738020 (E_RNA) where: Base-Base interactions energy: -316.895 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.355 local terms energy: -161.488034 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -443.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.792236 (E_RNA) where: Base-Base interactions energy: -309.102 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.206 local terms energy: -140.484662 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -717.378552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.378552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.006693 (E_RNA) where: Base-Base interactions energy: -503.855 where: short stacking energy: -225.092 Base-Backbone interact. energy: -0.485 local terms energy: -215.666581 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -686.833748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.833748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.177022 (E_RNA) where: Base-Base interactions energy: -469.593 where: short stacking energy: -193.507 Base-Backbone interact. energy: -1.399 local terms energy: -216.184945 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -679.633998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.633998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.709773 (E_RNA) where: Base-Base interactions energy: -465.809 where: short stacking energy: -195.980 Base-Backbone interact. energy: -3.147 local terms energy: -211.753235 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.379 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -673.144251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.144251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.961677 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -202.890 Base-Backbone interact. energy: -1.190 local terms energy: -210.759900 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -58.794 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -614.871067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.812969 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -195.141 Base-Backbone interact. energy: -0.964 local terms energy: -202.292621 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -51.714 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -658.566510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.566510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.090819 (E_RNA) where: Base-Base interactions energy: -464.044 where: short stacking energy: -203.038 Base-Backbone interact. energy: -0.724 local terms energy: -196.322610 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -57.667 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -481.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658643 (E_RNA) where: Base-Base interactions energy: -316.424 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.162 local terms energy: -165.073310 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -496.434386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.434386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.445522 (E_RNA) where: Base-Base interactions energy: -339.906 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.005 local terms energy: -158.535048 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -34.245 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -464.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559120 (E_RNA) where: Base-Base interactions energy: -309.773 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.672 local terms energy: -154.114628 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -440.030061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.030061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.833804 (E_RNA) where: Base-Base interactions energy: -298.866 where: short stacking energy: -119.288 Base-Backbone interact. energy: 2.095 local terms energy: -145.062528 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -32.962 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -715.765243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.765243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.990622 (E_RNA) where: Base-Base interactions energy: -498.571 where: short stacking energy: -202.655 Base-Backbone interact. energy: -1.534 local terms energy: -215.885511 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -690.041222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.041222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.046970 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -206.471 Base-Backbone interact. energy: -0.736 local terms energy: -210.136873 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -684.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.362679 (E_RNA) where: Base-Base interactions energy: -479.896 where: short stacking energy: -205.635 Base-Backbone interact. energy: -0.364 local terms energy: -207.102621 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -664.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.633922 (E_RNA) where: Base-Base interactions energy: -464.968 where: short stacking energy: -201.390 Base-Backbone interact. energy: -1.023 local terms energy: -200.642734 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -59.191 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -658.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.959325 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -180.629 Base-Backbone interact. energy: 0.268 local terms energy: -210.785261 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -49.628 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -602.397001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236307 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -180.672 Base-Backbone interact. energy: -1.181 local terms energy: -173.211056 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.837 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -507.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328822 (E_RNA) where: Base-Base interactions energy: -342.999 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.036 local terms energy: -167.294196 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -504.005590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794571 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.292 local terms energy: -168.996336 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -36.297 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -471.581380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.581380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959562 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.557 local terms energy: -162.027146 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -448.167747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.509278 (E_RNA) where: Base-Base interactions energy: -283.228 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.847 local terms energy: -166.434193 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -29.488 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -705.671798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.897924 (E_RNA) where: Base-Base interactions energy: -492.635 where: short stacking energy: -215.873 Base-Backbone interact. energy: -1.543 local terms energy: -211.720096 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -702.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.121057 (E_RNA) where: Base-Base interactions energy: -512.653 where: short stacking energy: -201.158 Base-Backbone interact. energy: -0.575 local terms energy: -191.893741 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -52.607 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: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -680.273923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.273923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.868740 (E_RNA) where: Base-Base interactions energy: -494.639 where: short stacking energy: -213.287 Base-Backbone interact. energy: -0.941 local terms energy: -187.288718 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -61.357 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -664.730827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.730827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.857433 (E_RNA) where: Base-Base interactions energy: -467.076 where: short stacking energy: -194.734 Base-Backbone interact. energy: 0.041 local terms energy: -200.822130 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -647.207066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.207066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.615245 (E_RNA) where: Base-Base interactions energy: -464.125 where: short stacking energy: -188.048 Base-Backbone interact. energy: -1.181 local terms energy: -185.309167 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -54.635 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -616.941838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.941838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.689132 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.819 local terms energy: -190.638836 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -486.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251843 (E_RNA) where: Base-Base interactions energy: -313.935 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.660 local terms energy: -173.657269 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -39.955 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -467.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.289010 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.699 local terms energy: -154.493618 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -451.800955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.800955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.187108 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -130.190 Base-Backbone interact. energy: 1.796 local terms energy: -143.793821 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -448.531270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.920006 (E_RNA) where: Base-Base interactions energy: -306.699 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.983 local terms energy: -141.237703 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -715.008040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.008040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.570146 (E_RNA) where: Base-Base interactions energy: -500.535 where: short stacking energy: -206.529 Base-Backbone interact. energy: -0.599 local terms energy: -216.436849 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -709.024224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.024224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.315534 (E_RNA) where: Base-Base interactions energy: -502.107 where: short stacking energy: -207.020 Base-Backbone interact. energy: -0.409 local terms energy: -206.799088 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -58.864 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -695.099573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.099573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.978112 (E_RNA) where: Base-Base interactions energy: -491.404 where: short stacking energy: -218.483 Base-Backbone interact. energy: -0.002 local terms energy: -206.571816 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -666.850358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.850358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.562422 (E_RNA) where: Base-Base interactions energy: -454.012 where: short stacking energy: -193.764 Base-Backbone interact. energy: -0.400 local terms energy: -215.150084 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 2.712 (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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -624.883459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.883459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648984 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -203.101 Base-Backbone interact. energy: -0.256 local terms energy: -180.794753 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -52.066 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -629.102247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.102247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.230274 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -191.683 Base-Backbone interact. energy: -0.364 local terms energy: -189.220254 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -491.814987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.814987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.250661 (E_RNA) where: Base-Base interactions energy: -329.581 where: short stacking energy: -141.385 Base-Backbone interact. energy: 0.008 local terms energy: -162.677932 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -483.670507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.133594 (E_RNA) where: Base-Base interactions energy: -328.440 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.503 local terms energy: -155.191252 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -484.765558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.765558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498458 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -148.834 Base-Backbone interact. energy: 1.190 local terms energy: -168.423831 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.502 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -448.301772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.301772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.292298 (E_RNA) where: Base-Base interactions energy: -290.621 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.091 local terms energy: -159.580260 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -35.169 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -689.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.182542 (E_RNA) where: Base-Base interactions energy: -478.431 where: short stacking energy: -197.644 Base-Backbone interact. energy: -0.351 local terms energy: -212.400862 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -55.900 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -689.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.656876 (E_RNA) where: Base-Base interactions energy: -484.455 where: short stacking energy: -200.523 Base-Backbone interact. energy: -0.633 local terms energy: -204.568586 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -685.521212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.082339 (E_RNA) where: Base-Base interactions energy: -488.294 where: short stacking energy: -200.904 Base-Backbone interact. energy: -0.430 local terms energy: -199.358343 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -653.977407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.977407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.878918 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -190.312 Base-Backbone interact. energy: -0.831 local terms energy: -202.512169 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -631.651138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.651138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.718478 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -189.946 Base-Backbone interact. energy: -0.557 local terms energy: -190.213261 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -634.796700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.796700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.820112 (E_RNA) where: Base-Base interactions energy: -447.339 where: short stacking energy: -203.653 Base-Backbone interact. energy: -1.201 local terms energy: -189.279700 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -476.429493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.853900 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -146.437 Base-Backbone interact. energy: 1.278 local terms energy: -151.534436 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -480.703655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.851560 (E_RNA) where: Base-Base interactions energy: -322.289 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.380 local terms energy: -159.182845 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.326 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -465.103153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.103153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.307493 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -135.395 Base-Backbone interact. energy: 3.019 local terms energy: -150.987256 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -455.550779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.550779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.272497 (E_RNA) where: Base-Base interactions energy: -288.884 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.414 local terms energy: -166.974819 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -36.631 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -705.166746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.166746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.171236 (E_RNA) where: Base-Base interactions energy: -476.514 where: short stacking energy: -208.592 Base-Backbone interact. energy: -0.181 local terms energy: -228.476111 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -695.136016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.136016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.650991 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.351 local terms energy: -209.696748 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -58.793 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -687.518624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.518624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.956179 (E_RNA) where: Base-Base interactions energy: -496.076 where: short stacking energy: -210.614 Base-Backbone interact. energy: -1.039 local terms energy: -193.840325 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -667.908727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.908727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.562713 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -188.234 Base-Backbone interact. energy: -2.968 local terms energy: -204.336904 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 2.654 (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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -664.068196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.068196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.180554 (E_RNA) where: Base-Base interactions energy: -462.013 where: short stacking energy: -216.914 Base-Backbone interact. energy: -0.183 local terms energy: -204.984191 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -63.894 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -617.304278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.304278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.820865 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -177.202 Base-Backbone interact. energy: 0.107 local terms energy: -203.907511 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -479.092446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465949 (E_RNA) where: Base-Base interactions energy: -335.781 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.747 local terms energy: -144.937167 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -28.427 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -495.484709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528114 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.049 local terms energy: -168.930935 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -31.683 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -455.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.447854 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.429 local terms energy: -153.670359 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -427.461274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.461274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.980643 (E_RNA) where: Base-Base interactions energy: -286.936 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.515 local terms energy: -140.529778 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -699.076674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.076674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.251437 (E_RNA) where: Base-Base interactions energy: -486.160 where: short stacking energy: -222.773 Base-Backbone interact. energy: 0.678 local terms energy: -213.768849 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -65.551 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -693.310772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.310772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.875428 (E_RNA) where: Base-Base interactions energy: -479.808 where: short stacking energy: -200.958 Base-Backbone interact. energy: -1.364 local terms energy: -213.703049 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -679.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.893318 (E_RNA) where: Base-Base interactions energy: -484.135 where: short stacking energy: -214.142 Base-Backbone interact. energy: -1.030 local terms energy: -195.728516 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -58.890 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -667.231252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.231252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.499172 (E_RNA) where: Base-Base interactions energy: -471.815 where: short stacking energy: -188.923 Base-Backbone interact. energy: -1.898 local terms energy: -195.786923 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -657.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.634959 (E_RNA) where: Base-Base interactions energy: -456.951 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.800 local terms energy: -201.884396 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -58.353 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: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -602.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145243 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.343 local terms energy: -186.501898 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -479.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.821224 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.515 local terms energy: -147.839959 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -32.687 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -505.128954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.128954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610897 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.345 local terms energy: -174.303637 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -471.444694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.721028 (E_RNA) where: Base-Base interactions energy: -306.102 where: short stacking energy: -124.759 Base-Backbone interact. energy: 1.382 local terms energy: -167.000836 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -30.112 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -446.658325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.658325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.505732 (E_RNA) where: Base-Base interactions energy: -301.704 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.371 local terms energy: -145.431173 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -31.720 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -705.668672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.668672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.158104 (E_RNA) where: Base-Base interactions energy: -504.591 where: short stacking energy: -210.866 Base-Backbone interact. energy: -0.912 local terms energy: -202.655286 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -60.420 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -697.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.462884 (E_RNA) where: Base-Base interactions energy: -485.278 where: short stacking energy: -211.429 Base-Backbone interact. energy: -0.765 local terms energy: -211.419433 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -684.656850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.656850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.126745 (E_RNA) where: Base-Base interactions energy: -481.951 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.292 local terms energy: -204.883015 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -652.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.087011 (E_RNA) where: Base-Base interactions energy: -454.254 where: short stacking energy: -196.535 Base-Backbone interact. energy: -0.372 local terms energy: -201.460726 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -55.215 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -641.050429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.050429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778839 (E_RNA) where: Base-Base interactions energy: -452.627 where: short stacking energy: -198.860 Base-Backbone interact. energy: -0.303 local terms energy: -190.849088 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -610.847204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.847204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449825 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -166.766 Base-Backbone interact. energy: -1.230 local terms energy: -185.098247 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.674 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -494.266965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668790 (E_RNA) where: Base-Base interactions energy: -334.005 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.124 local terms energy: -161.539729 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -482.557608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.895677 (E_RNA) where: Base-Base interactions energy: -317.830 where: short stacking energy: -145.327 Base-Backbone interact. energy: 0.361 local terms energy: -165.427139 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -453.543587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.543587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899838 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -120.029 Base-Backbone interact. energy: -1.145 local terms energy: -145.340729 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.892 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -435.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414175 (E_RNA) where: Base-Base interactions energy: -289.425 where: short stacking energy: -132.599 Base-Backbone interact. energy: -1.649 local terms energy: -145.340478 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -31.179 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -703.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.367763 (E_RNA) where: Base-Base interactions energy: -496.517 where: short stacking energy: -204.443 Base-Backbone interact. energy: -1.139 local terms energy: -207.711526 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -59.389 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: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -700.206017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.319099 (E_RNA) where: Base-Base interactions energy: -485.144 where: short stacking energy: -203.867 Base-Backbone interact. energy: -0.570 local terms energy: -216.605116 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -59.638 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -680.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.235712 (E_RNA) where: Base-Base interactions energy: -477.856 where: short stacking energy: -210.686 Base-Backbone interact. energy: -0.952 local terms energy: -201.427789 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -686.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.738579 (E_RNA) where: Base-Base interactions energy: -484.915 where: short stacking energy: -215.235 Base-Backbone interact. energy: -0.273 local terms energy: -204.549906 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -645.301540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.301540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.007696 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -182.555 Base-Backbone interact. energy: -0.110 local terms energy: -196.976612 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.542 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -613.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620061 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.473 local terms energy: -191.098077 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -491.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.565038 (E_RNA) where: Base-Base interactions energy: -327.379 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.305 local terms energy: -165.881382 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -34.493 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -491.209852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757325 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -145.652 Base-Backbone interact. energy: 1.897 local terms energy: -158.744371 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -34.030 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -487.977525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.517638 (E_RNA) where: Base-Base interactions energy: -337.945 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.918 local terms energy: -150.654988 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -33.630 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -437.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.388627 (E_RNA) where: Base-Base interactions energy: -287.735 where: short stacking energy: -133.450 Base-Backbone interact. energy: -1.116 local terms energy: -149.538013 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -31.388 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -708.528212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.528212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.251219 (E_RNA) where: Base-Base interactions energy: -495.321 where: short stacking energy: -210.942 Base-Backbone interact. energy: -1.065 local terms energy: -213.865821 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -60.770 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -675.423931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.423931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.032388 (E_RNA) where: Base-Base interactions energy: -478.850 where: short stacking energy: -197.240 Base-Backbone interact. energy: -0.811 local terms energy: -197.371864 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -56.419 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -693.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.922614 (E_RNA) where: Base-Base interactions energy: -483.339 where: short stacking energy: -205.516 Base-Backbone interact. energy: -0.553 local terms energy: -212.030361 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -666.093909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.093909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.404206 (E_RNA) where: Base-Base interactions energy: -464.443 where: short stacking energy: -207.498 Base-Backbone interact. energy: -0.312 local terms energy: -201.649314 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -57.130 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -646.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.596869 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -210.732 Base-Backbone interact. energy: 0.673 local terms energy: -200.601523 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -59.814 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -597.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951655 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.272 local terms energy: -181.798648 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -489.522793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328955 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.336 local terms energy: -167.612329 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -31.832 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -529.851568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.177913 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.765 local terms energy: -184.677810 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.310026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467765 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -150.087 Base-Backbone interact. energy: 0.424 local terms energy: -145.532092 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -460.019386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.019386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.442150 (E_RNA) where: Base-Base interactions energy: -314.010 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.364 local terms energy: -146.068149 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -703.217056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.558210 (E_RNA) where: Base-Base interactions energy: -502.934 where: short stacking energy: -212.673 Base-Backbone interact. energy: -0.997 local terms energy: -201.627522 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -676.332916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.332916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.370762 (E_RNA) where: Base-Base interactions energy: -478.146 where: short stacking energy: -191.442 Base-Backbone interact. energy: 0.084 local terms energy: -200.308905 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -55.621 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -674.302815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.302815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.856394 (E_RNA) where: Base-Base interactions energy: -473.499 where: short stacking energy: -204.971 Base-Backbone interact. energy: -0.722 local terms energy: -202.635039 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -55.131 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -664.062851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.062851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.180640 (E_RNA) where: Base-Base interactions energy: -456.525 where: short stacking energy: -186.230 Base-Backbone interact. energy: -1.077 local terms energy: -206.578965 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -653.780585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.780585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313233 (E_RNA) where: Base-Base interactions energy: -457.760 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.975 local terms energy: -197.578482 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -55.350 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -600.785075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895423 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -174.490 Base-Backbone interact. energy: 0.748 local terms energy: -183.578580 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -498.364732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159485 (E_RNA) where: Base-Base interactions energy: -343.027 where: short stacking energy: -149.416 Base-Backbone interact. energy: 0.595 local terms energy: -157.728199 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -500.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172406 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -145.026 Base-Backbone interact. energy: -1.651 local terms energy: -160.465534 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -38.509 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.180029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449793 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.534 local terms energy: -163.484641 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -424.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.566960 (E_RNA) where: Base-Base interactions energy: -287.362 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.298 local terms energy: -137.906426 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -706.945359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.945359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.843159 (E_RNA) where: Base-Base interactions energy: -489.691 where: short stacking energy: -211.260 Base-Backbone interact. energy: -1.212 local terms energy: -218.940351 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -688.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.789665 (E_RNA) where: Base-Base interactions energy: -482.402 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.579 local terms energy: -208.808332 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -678.000581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.000581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.927216 (E_RNA) where: Base-Base interactions energy: -482.065 where: short stacking energy: -204.704 Base-Backbone interact. energy: -1.282 local terms energy: -196.580106 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 1.927 (S_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: 182 Temperature: 1.050000 Total energy: -655.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.859438 (E_RNA) where: Base-Base interactions energy: -460.073 where: short stacking energy: -198.335 Base-Backbone interact. energy: -0.907 local terms energy: -194.878822 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -613.043519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461750 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.040 local terms energy: -192.745273 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -648.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.943413 (E_RNA) where: Base-Base interactions energy: -455.590 where: short stacking energy: -200.087 Base-Backbone interact. energy: -0.137 local terms energy: -196.216615 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -525.043336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147035 (E_RNA) where: Base-Base interactions energy: -372.456 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.723 local terms energy: -151.967285 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -488.324746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729454 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -147.545 Base-Backbone interact. energy: 0.990 local terms energy: -156.205078 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 2.405 (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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -456.784963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822136 (E_RNA) where: Base-Base interactions energy: -316.770 where: short stacking energy: -147.957 Base-Backbone interact. energy: 1.651 local terms energy: -142.703540 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -31.594 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -440.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.227172 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.143 local terms energy: -135.700758 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -697.121679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.121679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.548212 (E_RNA) where: Base-Base interactions energy: -491.562 where: short stacking energy: -206.055 Base-Backbone interact. energy: 0.410 local terms energy: -208.396161 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 2.427 (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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -687.614418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.614418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.582458 (E_RNA) where: Base-Base interactions energy: -483.520 where: short stacking energy: -208.189 Base-Backbone interact. energy: -0.824 local terms energy: -205.239096 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -57.288 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -676.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.905859 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -203.261 Base-Backbone interact. energy: -0.217 local terms energy: -196.059117 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 2.615 (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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -680.714417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.946040 (E_RNA) where: Base-Base interactions energy: -463.236 where: short stacking energy: -202.882 Base-Backbone interact. energy: -1.654 local terms energy: -216.055810 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -57.970 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -640.371180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.371180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.575195 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -189.353 Base-Backbone interact. energy: 0.185 local terms energy: -197.229563 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -642.244142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.244142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.469104 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -195.205 Base-Backbone interact. energy: 1.284 local terms energy: -197.995551 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -532.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271814 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.245 local terms energy: -169.476415 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.342 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -496.524455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970510 (E_RNA) where: Base-Base interactions energy: -337.607 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.366 local terms energy: -159.996785 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -456.641851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.641851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.459381 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.134 local terms energy: -153.146005 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -27.751 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -463.209982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.061537 (E_RNA) where: Base-Base interactions energy: -315.191 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.914 local terms energy: -147.956666 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -37.570 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -703.989326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.989326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.841053 (E_RNA) where: Base-Base interactions energy: -490.107 where: short stacking energy: -212.483 Base-Backbone interact. energy: -0.625 local terms energy: -216.108839 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 2.852 (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: 184 Temperature: 0.950000 Total energy: -690.651135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.651135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.474532 (E_RNA) where: Base-Base interactions energy: -487.458 where: short stacking energy: -210.157 Base-Backbone interact. energy: -0.095 local terms energy: -204.922156 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -59.013 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -670.643777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.643777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.755646 (E_RNA) where: Base-Base interactions energy: -470.670 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.512 local terms energy: -199.573620 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -669.017450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.017450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.631681 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -205.741 Base-Backbone interact. energy: -0.393 local terms energy: -204.200737 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 1.614 (S_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: 184 Temperature: 1.100000 Total energy: -627.641485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.641485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.676865 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -193.092 Base-Backbone interact. energy: 1.334 local terms energy: -192.158527 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -634.944625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.944625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.564259 (E_RNA) where: Base-Base interactions energy: -452.083 where: short stacking energy: -190.111 Base-Backbone interact. energy: 2.498 local terms energy: -187.978943 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -520.048986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950453 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -157.909 Base-Backbone interact. energy: 2.215 local terms energy: -161.044890 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -38.933 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -503.983406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.983406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733497 (E_RNA) where: Base-Base interactions energy: -332.068 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.997 local terms energy: -171.668526 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -34.802 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -474.943673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906473 (E_RNA) where: Base-Base interactions energy: -331.092 where: short stacking energy: -149.296 Base-Backbone interact. energy: 4.319 local terms energy: -149.133511 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -31.454 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -449.200884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223353 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.530 local terms energy: -159.758570 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -696.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.871814 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.513 local terms energy: -221.087368 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -57.504 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -692.260560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.260560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.255798 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -217.673 Base-Backbone interact. energy: -0.402 local terms energy: -218.591757 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -668.304470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.304470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.351434 (E_RNA) where: Base-Base interactions energy: -464.969 where: short stacking energy: -199.248 Base-Backbone interact. energy: -0.021 local terms energy: -203.360972 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -674.825544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.825544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.532690 (E_RNA) where: Base-Base interactions energy: -481.271 where: short stacking energy: -205.114 Base-Backbone interact. energy: -1.166 local terms energy: -195.095100 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 2.707 (S_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: 185 Temperature: 1.100000 Total energy: -632.306152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.367326 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.693 local terms energy: -188.294412 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -640.392667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.392667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.373522 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -192.527 Base-Backbone interact. energy: 2.443 local terms energy: -200.553519 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -504.106432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.309552 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.382 local terms energy: -174.508022 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -486.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113816 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.299 local terms energy: -160.755950 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -499.293820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.293820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620067 (E_RNA) where: Base-Base interactions energy: -335.995 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.590 local terms energy: -163.034645 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -443.849643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380038 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -140.988 Base-Backbone interact. energy: -1.493 local terms energy: -130.338301 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -23.597 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -714.466982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.466982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.095221 (E_RNA) where: Base-Base interactions energy: -497.923 where: short stacking energy: -212.952 Base-Backbone interact. energy: -1.839 local terms energy: -216.333005 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -61.662 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -682.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.426294 (E_RNA) where: Base-Base interactions energy: -477.052 where: short stacking energy: -206.481 Base-Backbone interact. energy: -0.333 local terms energy: -208.041821 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -673.396637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.396637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.473245 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -200.967 Base-Backbone interact. energy: -0.408 local terms energy: -209.903562 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -658.304731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.304731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.890122 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -190.526 Base-Backbone interact. energy: 0.958 local terms energy: -202.159197 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.977 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -648.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.356854 (E_RNA) where: Base-Base interactions energy: -458.193 where: short stacking energy: -201.078 Base-Backbone interact. energy: 0.196 local terms energy: -193.359654 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -621.958549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.958549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.215789 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -176.456 Base-Backbone interact. energy: 0.306 local terms energy: -183.209003 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -542.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408693 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.413 local terms energy: -172.871483 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -490.346575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.346575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433816 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.051 local terms energy: -164.084541 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -491.438168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948568 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.960 local terms energy: -139.831873 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -39.497 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -446.932902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.932902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887404 (E_RNA) where: Base-Base interactions energy: -311.144 where: short stacking energy: -141.020 Base-Backbone interact. energy: 0.163 local terms energy: -136.906737 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -22.482 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -712.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.199129 (E_RNA) where: Base-Base interactions energy: -500.291 where: short stacking energy: -225.106 Base-Backbone interact. energy: 0.669 local terms energy: -215.576369 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -57.751 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -688.370113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.370113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.515028 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -196.023 Base-Backbone interact. energy: -0.317 local terms energy: -209.741046 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -692.895439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.905980 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -209.343 Base-Backbone interact. energy: -1.245 local terms energy: -212.177393 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -649.597992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.597992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.841621 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -181.101 Base-Backbone interact. energy: -0.944 local terms energy: -207.132640 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -644.392364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.392364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.778731 (E_RNA) where: Base-Base interactions energy: -464.404 where: short stacking energy: -193.010 Base-Backbone interact. energy: -0.033 local terms energy: -182.341645 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -585.138276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443399 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -170.235 Base-Backbone interact. energy: -1.174 local terms energy: -185.666236 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -531.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575970 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -168.905 Base-Backbone interact. energy: 0.243 local terms energy: -167.904105 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -39.426 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -493.969620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384615 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.585 local terms energy: -145.437025 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -491.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603994 (E_RNA) where: Base-Base interactions energy: -327.628 where: short stacking energy: -152.407 Base-Backbone interact. energy: 0.686 local terms energy: -164.661608 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -444.806004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.806004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.363117 (E_RNA) where: Base-Base interactions energy: -293.875 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.320 local terms energy: -152.168326 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -27.141 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -712.312863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.312863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.946627 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -214.788 Base-Backbone interact. energy: -2.241 local terms energy: -216.488777 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -685.884649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.486981 (E_RNA) where: Base-Base interactions energy: -482.097 where: short stacking energy: -209.940 Base-Backbone interact. energy: -0.422 local terms energy: -205.968199 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 2.602 (S_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: 188 Temperature: 1.000000 Total energy: -673.363967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.363967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.487258 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -198.685 Base-Backbone interact. energy: -0.582 local terms energy: -201.362417 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -61.530 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -677.661503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.661503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.900955 (E_RNA) where: Base-Base interactions energy: -472.385 where: short stacking energy: -211.740 Base-Backbone interact. energy: -0.133 local terms energy: -205.383460 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -675.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.930471 (E_RNA) where: Base-Base interactions energy: -469.991 where: short stacking energy: -211.009 Base-Backbone interact. energy: 0.675 local terms energy: -207.615173 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -57.854 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -608.832040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104843 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -177.158 Base-Backbone interact. energy: 0.367 local terms energy: -179.228492 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -491.828043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.828043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623553 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.312 local terms energy: -138.709124 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -22.963 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -495.363539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662884 (E_RNA) where: Base-Base interactions energy: -329.981 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.810 local terms energy: -164.872744 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -460.322819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.322819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.220290 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -128.723 Base-Backbone interact. energy: -1.264 local terms energy: -145.076493 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -30.052 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -443.809525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.809525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.990578 (E_RNA) where: Base-Base interactions energy: -300.614 where: short stacking energy: -121.643 Base-Backbone interact. energy: 2.386 local terms energy: -146.762270 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -28.782 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -698.353111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.353111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.352843 (E_RNA) where: Base-Base interactions energy: -485.989 where: short stacking energy: -203.663 Base-Backbone interact. energy: -0.574 local terms energy: -214.790211 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -690.170479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.949043 (E_RNA) where: Base-Base interactions energy: -481.093 where: short stacking energy: -212.509 Base-Backbone interact. energy: -0.468 local terms energy: -212.387666 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 3.779 (S_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: 189 Temperature: 1.000000 Total energy: -683.249102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.249102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100040 (E_RNA) where: Base-Base interactions energy: -476.470 where: short stacking energy: -195.199 Base-Backbone interact. energy: -0.475 local terms energy: -208.154882 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -60.372 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -681.604194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.712463 (E_RNA) where: Base-Base interactions energy: -475.327 where: short stacking energy: -200.451 Base-Backbone interact. energy: -1.926 local terms energy: -206.459558 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -663.277048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.277048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.815921 (E_RNA) where: Base-Base interactions energy: -475.763 where: short stacking energy: -204.359 Base-Backbone interact. energy: -1.571 local terms energy: -188.481256 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 2.539 (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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -601.615323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176281 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -182.817 Base-Backbone interact. energy: -0.965 local terms energy: -178.018430 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -51.958 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -501.291646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304853 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.441 local terms energy: -158.352773 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.851 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -481.458229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.922767 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -145.759 Base-Backbone interact. energy: -1.507 local terms energy: -159.643904 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -451.952110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.952110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.622949 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -143.580 Base-Backbone interact. energy: -1.361 local terms energy: -151.516895 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.671 (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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -421.349276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.349276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.675529 (E_RNA) where: Base-Base interactions energy: -290.344 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.362 local terms energy: -130.969893 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -696.989205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.989205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811290 (E_RNA) where: Base-Base interactions energy: -489.879 where: short stacking energy: -214.723 Base-Backbone interact. energy: -2.155 local terms energy: -207.777422 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -57.017 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -685.201257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.177203 (E_RNA) where: Base-Base interactions energy: -481.994 where: short stacking energy: -212.996 Base-Backbone interact. energy: -1.809 local terms energy: -204.374603 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -64.074 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -675.757304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.757304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.001938 (E_RNA) where: Base-Base interactions energy: -475.035 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.403 local terms energy: -202.564495 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -62.394 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -656.772386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.772386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.816325 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.966 local terms energy: -198.650150 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -53.749 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -655.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.826869 (E_RNA) where: Base-Base interactions energy: -451.173 where: short stacking energy: -200.662 Base-Backbone interact. energy: -0.242 local terms energy: -206.411952 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -60.190 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -585.757877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992640 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -185.144 Base-Backbone interact. energy: -0.304 local terms energy: -170.339998 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -496.199104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.199104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325810 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.201 local terms energy: -168.963155 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -508.454203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.454203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579413 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.348 local terms energy: -159.776255 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -454.744740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.349877 (E_RNA) where: Base-Base interactions energy: -310.784 where: short stacking energy: -135.345 Base-Backbone interact. energy: -1.238 local terms energy: -143.327729 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -28.258 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -456.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332372 (E_RNA) where: Base-Base interactions energy: -322.725 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.820 local terms energy: -135.787322 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 2.797 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -695.655027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.655027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.853238 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.794 local terms energy: -208.418889 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -706.183306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.183306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.398895 (E_RNA) where: Base-Base interactions energy: -489.317 where: short stacking energy: -214.215 Base-Backbone interact. energy: -1.156 local terms energy: -216.926484 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -60.252 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -691.845863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.845863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.577892 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -209.207 Base-Backbone interact. energy: -0.807 local terms energy: -208.523945 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -60.556 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -659.642032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.642032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.719388 (E_RNA) where: Base-Base interactions energy: -464.123 where: short stacking energy: -199.324 Base-Backbone interact. energy: -0.424 local terms energy: -197.172272 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 2.077 (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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -662.450666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.450666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.617534 (E_RNA) where: Base-Base interactions energy: -468.286 where: short stacking energy: -211.073 Base-Backbone interact. energy: -0.451 local terms energy: -196.880453 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 3.167 (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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -596.049256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264148 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -188.494 Base-Backbone interact. energy: 0.513 local terms energy: -165.787509 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -497.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.445947 (E_RNA) where: Base-Base interactions energy: -329.094 where: short stacking energy: -150.667 Base-Backbone interact. energy: -2.172 local terms energy: -167.179527 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -34.847 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.155917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.155917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493346 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -157.265 Base-Backbone interact. energy: 1.111 local terms energy: -169.278790 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -446.902944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.474423 (E_RNA) where: Base-Base interactions energy: -291.669 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.324 local terms energy: -157.129877 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -34.779 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -428.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.105475 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -115.177 Base-Backbone interact. energy: -1.449 local terms energy: -152.167532 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -693.658642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.658642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.818870 (E_RNA) where: Base-Base interactions energy: -484.115 where: short stacking energy: -199.754 Base-Backbone interact. energy: -0.790 local terms energy: -210.913960 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -685.747556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.747556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.911312 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -212.747 Base-Backbone interact. energy: -0.458 local terms energy: -204.549105 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 3.164 (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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -682.294627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.294627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.697426 (E_RNA) where: Base-Base interactions energy: -471.656 where: short stacking energy: -203.132 Base-Backbone interact. energy: -0.206 local terms energy: -212.836149 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -61.698 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -657.796891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.796891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.670766 (E_RNA) where: Base-Base interactions energy: -460.538 where: short stacking energy: -198.934 Base-Backbone interact. energy: 0.563 local terms energy: -200.696517 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -668.805232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.805232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.302796 (E_RNA) where: Base-Base interactions energy: -466.893 where: short stacking energy: -210.753 Base-Backbone interact. energy: -0.086 local terms energy: -203.323768 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 1.498 (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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -584.320697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275710 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.196 local terms energy: -177.760873 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -46.821 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -514.617167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810416 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.216 local terms energy: -164.574394 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -485.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.611745 (E_RNA) where: Base-Base interactions energy: -329.527 where: short stacking energy: -149.268 Base-Backbone interact. energy: 0.183 local terms energy: -158.267899 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -31.624 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: 192 Temperature: 1.300000 Total energy: -451.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.587968 (E_RNA) where: Base-Base interactions energy: -297.265 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.539 local terms energy: -157.784662 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 4.295 (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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -414.645390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.645390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.217727 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.428 local terms energy: -133.166018 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -702.878189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.878189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.171790 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -212.570 Base-Backbone interact. energy: -1.334 local terms energy: -219.933869 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -61.395 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -695.446814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.446814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.383580 (E_RNA) where: Base-Base interactions energy: -485.644 where: short stacking energy: -201.650 Base-Backbone interact. energy: -0.600 local terms energy: -211.139847 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 1.937 (S_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: 193 Temperature: 1.000000 Total energy: -676.050306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.050306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.347434 (E_RNA) where: Base-Base interactions energy: -461.045 where: short stacking energy: -204.298 Base-Backbone interact. energy: -0.455 local terms energy: -216.847162 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 2.297 (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: 193 Temperature: 1.050000 Total energy: -665.255985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.255985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.203344 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -193.828 Base-Backbone interact. energy: -0.135 local terms energy: -207.294703 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -55.001 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -652.914868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.218049 (E_RNA) where: Base-Base interactions energy: -471.025 where: short stacking energy: -203.105 Base-Backbone interact. energy: -0.678 local terms energy: -183.514589 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -57.623 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -615.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430838 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -189.076 Base-Backbone interact. energy: 0.511 local terms energy: -174.113953 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -41.298 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -497.546147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813578 (E_RNA) where: Base-Base interactions energy: -352.628 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.251 local terms energy: -144.934071 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -36.109 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -476.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.360037 (E_RNA) where: Base-Base interactions energy: -324.679 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.433 local terms energy: -156.247944 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -467.337475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536997 (E_RNA) where: Base-Base interactions energy: -310.401 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.257 local terms energy: -159.878943 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.868 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -430.303404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.303404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.622108 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.245 local terms energy: -129.139825 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -704.730587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.730587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.803464 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -213.209 Base-Backbone interact. energy: 0.726 local terms energy: -217.435442 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -702.948494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.948494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.283467 (E_RNA) where: Base-Base interactions energy: -498.095 where: short stacking energy: -219.614 Base-Backbone interact. energy: 0.757 local terms energy: -207.945362 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 2.335 (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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -683.056835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.056835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.505776 (E_RNA) where: Base-Base interactions energy: -475.949 where: short stacking energy: -200.600 Base-Backbone interact. energy: -0.505 local terms energy: -211.051332 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -667.724640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.724640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.700016 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.742 local terms energy: -200.138691 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -57.710 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -621.908057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.908057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.540349 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.799 local terms energy: -193.357323 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.203 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -638.161821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.161821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.085099 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -216.703 Base-Backbone interact. energy: 0.516 local terms energy: -192.475960 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 2.923 (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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -508.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.182119 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -145.017 Base-Backbone interact. energy: 3.503 local terms energy: -169.166690 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -488.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696774 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -139.031 Base-Backbone interact. energy: 1.108 local terms energy: -161.672380 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -450.577605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.577605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194282 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.028 local terms energy: -145.770727 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -22.961 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -437.878345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.878345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.813945 (E_RNA) where: Base-Base interactions energy: -287.666 where: short stacking energy: -141.826 Base-Backbone interact. energy: 0.705 local terms energy: -152.852675 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -27.530 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -708.181051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.181051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.675886 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -221.868 Base-Backbone interact. energy: -0.428 local terms energy: -211.119963 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -56.403 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -682.541651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.541651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.351087 (E_RNA) where: Base-Base interactions energy: -473.300 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.164 local terms energy: -211.886897 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -696.673978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.673978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.109416 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -209.147 Base-Backbone interact. energy: -1.077 local terms energy: -211.831048 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -59.198 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -628.422609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.422609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.570670 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.727 local terms energy: -184.014145 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -645.988561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.988561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.929833 (E_RNA) where: Base-Base interactions energy: -459.761 where: short stacking energy: -201.637 Base-Backbone interact. energy: 2.193 local terms energy: -191.362366 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -54.973 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -620.645276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.519839 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -179.266 Base-Backbone interact. energy: 0.831 local terms energy: -191.031645 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 1.875 (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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -500.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547126 (E_RNA) where: Base-Base interactions energy: -354.342 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.682 local terms energy: -145.523421 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -473.952040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.295268 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -133.616 Base-Backbone interact. energy: -1.214 local terms energy: -156.894582 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -485.915109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.704075 (E_RNA) where: Base-Base interactions energy: -337.417 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.052 local terms energy: -151.338614 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -447.114966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.194688 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -127.189 Base-Backbone interact. energy: 0.161 local terms energy: -130.978271 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -26.620 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -692.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.729964 (E_RNA) where: Base-Base interactions energy: -477.836 where: short stacking energy: -210.040 Base-Backbone interact. energy: -1.465 local terms energy: -215.428943 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -706.816170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.816170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.828152 (E_RNA) where: Base-Base interactions energy: -495.365 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.639 local terms energy: -213.824189 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -56.362 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -688.448618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.448618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.930237 (E_RNA) where: Base-Base interactions energy: -489.025 where: short stacking energy: -212.852 Base-Backbone interact. energy: -0.549 local terms energy: -201.355981 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -57.082 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -632.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.234068 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -183.728 Base-Backbone interact. energy: 1.170 local terms energy: -200.987270 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -653.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.709792 (E_RNA) where: Base-Base interactions energy: -458.598 where: short stacking energy: -193.061 Base-Backbone interact. energy: -0.237 local terms energy: -196.874225 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -608.591021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861042 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -174.536 Base-Backbone interact. energy: 1.223 local terms energy: -201.951304 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -52.118 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -508.120649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.411220 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -144.845 Base-Backbone interact. energy: -1.302 local terms energy: -167.347797 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -41.228 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -462.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167489 (E_RNA) where: Base-Base interactions energy: -307.829 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.716 local terms energy: -154.622108 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -22.890 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -458.549254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.549254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181946 (E_RNA) where: Base-Base interactions energy: -316.303 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.875 local terms energy: -142.003984 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -444.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.614749 (E_RNA) where: Base-Base interactions energy: -300.522 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.084 local terms energy: -145.008261 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -701.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.076675 (E_RNA) where: Base-Base interactions energy: -489.745 where: short stacking energy: -207.168 Base-Backbone interact. energy: 0.149 local terms energy: -213.480011 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -57.607 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -692.890113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.690205 (E_RNA) where: Base-Base interactions energy: -488.587 where: short stacking energy: -211.904 Base-Backbone interact. energy: -0.872 local terms energy: -207.231668 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: 3.800 (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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -685.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.784429 (E_RNA) where: Base-Base interactions energy: -484.614 where: short stacking energy: -218.225 Base-Backbone interact. energy: -1.977 local terms energy: -201.193886 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 2.783 (S_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: 197 Temperature: 1.050000 Total energy: -658.924581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.924581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.244694 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -200.920 Base-Backbone interact. energy: -0.126 local terms energy: -198.864777 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -56.467 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -617.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.673509 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -201.716 Base-Backbone interact. energy: -0.687 local terms energy: -188.137501 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -613.163649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.163649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.511559 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -181.484 Base-Backbone interact. energy: -0.671 local terms energy: -198.290884 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -485.404271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.404271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432451 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.095 local terms energy: -166.557816 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 2.028 (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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -473.507316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737726 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.434 local terms energy: -141.930994 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -38.856 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -463.483347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.483347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023058 (E_RNA) where: Base-Base interactions energy: -309.765 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.163 local terms energy: -154.095917 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -449.559200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066967 (E_RNA) where: Base-Base interactions energy: -301.944 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.594 local terms energy: -148.528763 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.284 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -702.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.327808 (E_RNA) where: Base-Base interactions energy: -486.119 where: short stacking energy: -208.552 Base-Backbone interact. energy: -1.234 local terms energy: -217.975355 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -701.002641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.002641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.888995 (E_RNA) where: Base-Base interactions energy: -486.395 where: short stacking energy: -206.738 Base-Backbone interact. energy: -0.604 local terms energy: -215.890058 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -679.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.484767 (E_RNA) where: Base-Base interactions energy: -486.303 where: short stacking energy: -198.675 Base-Backbone interact. energy: 0.428 local terms energy: -195.609826 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -659.643542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.643542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.181328 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -196.936 Base-Backbone interact. energy: 0.075 local terms energy: -196.206836 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 2.538 (S_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: 198 Temperature: 1.100000 Total energy: -624.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733918 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.671 local terms energy: -187.827442 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -51.033 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -566.643817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595940 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -173.080 Base-Backbone interact. energy: -1.000 local terms energy: -176.749588 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -48.230 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -483.938818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.938818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.340363 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -149.308 Base-Backbone interact. energy: 0.223 local terms energy: -149.482747 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -483.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263485 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.891 local terms energy: -144.768328 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -32.119 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -468.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183476 (E_RNA) where: Base-Base interactions energy: -289.995 where: short stacking energy: -124.987 Base-Backbone interact. energy: -0.191 local terms energy: -178.997538 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -34.218 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -428.513693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.513693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.160188 (E_RNA) where: Base-Base interactions energy: -290.126 where: short stacking energy: -118.868 Base-Backbone interact. energy: 1.040 local terms energy: -140.073927 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -21.154 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -708.495393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.495393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.552881 (E_RNA) where: Base-Base interactions energy: -491.310 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.684 local terms energy: -219.559589 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -696.168126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.168126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.374706 (E_RNA) where: Base-Base interactions energy: -487.011 where: short stacking energy: -206.797 Base-Backbone interact. energy: -1.158 local terms energy: -210.205063 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -694.524031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.524031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287745 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -205.937 Base-Backbone interact. energy: -0.365 local terms energy: -211.733071 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -652.203272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.203272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.228893 (E_RNA) where: Base-Base interactions energy: -460.099 where: short stacking energy: -193.711 Base-Backbone interact. energy: -0.666 local terms energy: -194.464001 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -608.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922260 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.743 local terms energy: -186.089519 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -45.743 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -619.388219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.388219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.046849 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -178.688 Base-Backbone interact. energy: 0.184 local terms energy: -195.309064 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.352 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -500.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737587 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -149.314 Base-Backbone interact. energy: 0.888 local terms energy: -160.547796 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -35.649 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -469.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.686097 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.171 local terms energy: -156.722012 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -482.656223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473156 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.284 local terms energy: -152.465145 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -38.050 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -450.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.783199 (E_RNA) where: Base-Base interactions energy: -314.909 where: short stacking energy: -130.899 Base-Backbone interact. energy: 2.321 local terms energy: -138.195033 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -23.553 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -711.754204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.754204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.258080 (E_RNA) where: Base-Base interactions energy: -498.794 where: short stacking energy: -220.435 Base-Backbone interact. energy: 0.302 local terms energy: -215.766644 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -61.343 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -704.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.640254 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -215.550 Base-Backbone interact. energy: 0.714 local terms energy: -219.524824 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -680.398941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.398941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.011116 (E_RNA) where: Base-Base interactions energy: -474.226 where: short stacking energy: -188.398 Base-Backbone interact. energy: 0.188 local terms energy: -207.973224 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -54.042 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -669.693410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.693410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.355513 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.706 local terms energy: -204.235467 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -595.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393575 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -188.912 Base-Backbone interact. energy: -0.774 local terms energy: -192.769099 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -52.230 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -610.510808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.510808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657767 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -176.984 Base-Backbone interact. energy: -1.220 local terms energy: -184.307151 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -42.807 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: 200 Temperature: 1.200000 Total energy: -517.414661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128268 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.210 local terms energy: -174.602942 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -42.187 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -482.955945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168718 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -144.924 Base-Backbone interact. energy: 0.055 local terms energy: -156.992035 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.782 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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -448.162249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.162249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470268 (E_RNA) where: Base-Base interactions energy: -315.315 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.352 local terms energy: -134.803121 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -458.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029250 (E_RNA) where: Base-Base interactions energy: -309.895 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.393 local terms energy: -148.741658 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -719.750381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.750381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.010108 (E_RNA) where: Base-Base interactions energy: -507.615 where: short stacking energy: -219.987 Base-Backbone interact. energy: -0.456 local terms energy: -213.938433 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -686.146735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.146735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.708957 (E_RNA) where: Base-Base interactions energy: -480.698 where: short stacking energy: -200.543 Base-Backbone interact. energy: 0.397 local terms energy: -209.407886 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -690.814394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.814394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.527187 (E_RNA) where: Base-Base interactions energy: -486.681 where: short stacking energy: -213.837 Base-Backbone interact. energy: 1.916 local terms energy: -208.761532 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -639.085602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.085602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869482 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -181.563 Base-Backbone interact. energy: 0.599 local terms energy: -194.960726 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -649.838887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.838887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.221764 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -183.445 Base-Backbone interact. energy: 1.172 local terms energy: -206.401788 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 2.383 (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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -574.416970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462061 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -168.805 Base-Backbone interact. energy: 1.098 local terms energy: -187.917365 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -515.333474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134017 (E_RNA) where: Base-Base interactions energy: -340.447 where: short stacking energy: -151.133 Base-Backbone interact. energy: 2.052 local terms energy: -177.739313 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -38.627 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -468.391856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218372 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.117 local terms energy: -158.791395 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -31.536 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -480.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536170 (E_RNA) where: Base-Base interactions energy: -341.375 where: short stacking energy: -148.336 Base-Backbone interact. energy: -1.575 local terms energy: -140.585949 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -34.014 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -434.526878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.526878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.000286 (E_RNA) where: Base-Base interactions energy: -298.585 where: short stacking energy: -133.238 Base-Backbone interact. energy: -1.376 local terms energy: -135.039872 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -703.168217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.168217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.669693 (E_RNA) where: Base-Base interactions energy: -497.315 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.417 local terms energy: -207.936870 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 2.501 (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: 202 Temperature: 0.950000 Total energy: -687.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.591361 (E_RNA) where: Base-Base interactions energy: -485.100 where: short stacking energy: -188.413 Base-Backbone interact. energy: -1.477 local terms energy: -203.015017 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.099 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -671.190528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.190528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.098723 (E_RNA) where: Base-Base interactions energy: -476.017 where: short stacking energy: -206.971 Base-Backbone interact. energy: 1.759 local terms energy: -198.840542 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -625.148999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.148999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.340771 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -185.411 Base-Backbone interact. energy: -0.929 local terms energy: -196.940050 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -52.798 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -659.663720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.663720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.900361 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -197.147 Base-Backbone interact. energy: 0.283 local terms energy: -199.059798 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -56.418 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -595.566802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034575 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.325 local terms energy: -184.224560 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -541.991936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.115376 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -157.319 Base-Backbone interact. energy: 1.244 local terms energy: -170.622033 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -482.902040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527278 (E_RNA) where: Base-Base interactions energy: -332.847 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.389 local terms energy: -152.292070 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -33.069 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -539.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252612 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -167.260 Base-Backbone interact. energy: 0.680 local terms energy: -158.973561 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 4.109 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -440.052751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.052751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.512392 (E_RNA) where: Base-Base interactions energy: -294.024 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.625 local terms energy: -147.863612 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -28.108 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -704.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.896550 (E_RNA) where: Base-Base interactions energy: -494.005 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.768 local terms energy: -212.122849 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -58.148 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -698.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837662 (E_RNA) where: Base-Base interactions energy: -493.434 where: short stacking energy: -210.412 Base-Backbone interact. energy: -1.427 local terms energy: -205.976602 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -58.711 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -674.684173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.649060 (E_RNA) where: Base-Base interactions energy: -474.820 where: short stacking energy: -198.844 Base-Backbone interact. energy: -0.281 local terms energy: -201.548040 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -55.462 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -659.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.575580 (E_RNA) where: Base-Base interactions energy: -466.625 where: short stacking energy: -194.979 Base-Backbone interact. energy: -1.440 local terms energy: -194.510331 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -609.745187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.849451 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.176 local terms energy: -193.424770 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -581.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506957 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.695 local terms energy: -172.483886 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -510.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.012692 (E_RNA) where: Base-Base interactions energy: -346.324 where: short stacking energy: -167.260 Base-Backbone interact. energy: 0.910 local terms energy: -165.597957 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -462.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.756413 (E_RNA) where: Base-Base interactions energy: -311.332 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.228 local terms energy: -151.195879 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -490.806847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.806847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642184 (E_RNA) where: Base-Base interactions energy: -328.455 where: short stacking energy: -141.152 Base-Backbone interact. energy: 0.006 local terms energy: -165.193105 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -440.779201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.868510 (E_RNA) where: Base-Base interactions energy: -276.714 where: short stacking energy: -127.520 Base-Backbone interact. energy: 0.033 local terms energy: -166.188124 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -716.377626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.377626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.521776 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -217.822 Base-Backbone interact. energy: 0.912 local terms energy: -212.957946 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -64.950 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: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -718.176394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.176394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.030018 (E_RNA) where: Base-Base interactions energy: -501.891 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.258 local terms energy: -218.880882 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 2.854 (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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -675.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240998 (E_RNA) where: Base-Base interactions energy: -472.282 where: short stacking energy: -202.508 Base-Backbone interact. energy: -1.613 local terms energy: -204.345781 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 2.738 (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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -668.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.452686 (E_RNA) where: Base-Base interactions energy: -460.537 where: short stacking energy: -197.297 Base-Backbone interact. energy: -2.056 local terms energy: -207.859923 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -54.297 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: 204 Temperature: 1.100000 Total energy: -607.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256748 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -186.315 Base-Backbone interact. energy: -0.203 local terms energy: -166.293426 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.091 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -598.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996299 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -186.834 Base-Backbone interact. energy: -0.340 local terms energy: -175.695028 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -482.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.021890 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -157.177 Base-Backbone interact. energy: -1.256 local terms energy: -141.779977 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -30.629 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -485.285851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.378212 (E_RNA) where: Base-Base interactions energy: -327.345 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.010 local terms energy: -157.022608 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -456.593140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.593140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869893 (E_RNA) where: Base-Base interactions energy: -319.529 where: short stacking energy: -142.161 Base-Backbone interact. energy: -1.468 local terms energy: -135.872841 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -426.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.969896 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.278 local terms energy: -152.075640 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -27.620 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -708.895800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.895800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.828773 (E_RNA) where: Base-Base interactions energy: -495.645 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.765 local terms energy: -215.419398 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 2.933 (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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -703.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.436821 (E_RNA) where: Base-Base interactions energy: -493.331 where: short stacking energy: -214.762 Base-Backbone interact. energy: -1.704 local terms energy: -210.401393 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -61.776 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -672.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.649664 (E_RNA) where: Base-Base interactions energy: -481.857 where: short stacking energy: -192.643 Base-Backbone interact. energy: 1.637 local terms energy: -194.429465 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -657.322443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.322443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.904878 (E_RNA) where: Base-Base interactions energy: -464.142 where: short stacking energy: -184.924 Base-Backbone interact. energy: -2.481 local terms energy: -193.282006 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -628.342476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.342476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.905802 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.213 local terms energy: -187.939385 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -606.535589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747074 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -176.850 Base-Backbone interact. energy: 1.613 local terms energy: -188.139752 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -503.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.450983 (E_RNA) where: Base-Base interactions energy: -346.166 where: short stacking energy: -148.919 Base-Backbone interact. energy: 5.540 local terms energy: -164.824850 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -35.370 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -506.901593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.901593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.308642 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.701 local terms energy: -177.277573 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -440.603479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.603479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.991815 (E_RNA) where: Base-Base interactions energy: -296.397 where: short stacking energy: -113.248 Base-Backbone interact. energy: -1.163 local terms energy: -143.431261 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -12.825 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -461.831099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.793871 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -136.202 Base-Backbone interact. energy: 1.123 local terms energy: -134.131350 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -718.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.475055 (E_RNA) where: Base-Base interactions energy: -507.870 where: short stacking energy: -208.052 Base-Backbone interact. energy: -0.765 local terms energy: -212.840337 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -60.386 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -686.576253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.576253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.956093 (E_RNA) where: Base-Base interactions energy: -491.564 where: short stacking energy: -225.921 Base-Backbone interact. energy: -0.620 local terms energy: -196.771526 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 2.380 (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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -684.524966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.524966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.823451 (E_RNA) where: Base-Base interactions energy: -481.746 where: short stacking energy: -210.427 Base-Backbone interact. energy: -1.738 local terms energy: -203.338905 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -649.655523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.655523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.259296 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -180.604 Base-Backbone interact. energy: -0.670 local terms energy: -192.373607 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -630.515644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.515644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.628754 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -192.645 Base-Backbone interact. energy: -0.782 local terms energy: -197.020736 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -588.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407165 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -179.115 Base-Backbone interact. energy: 1.827 local terms energy: -172.017106 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.846 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -480.072621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.375452 (E_RNA) where: Base-Base interactions energy: -327.387 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.100 local terms energy: -152.889137 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -459.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.487762 (E_RNA) where: Base-Base interactions energy: -293.297 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.553 local terms energy: -165.637774 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -450.686172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.686172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296252 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.363 local terms energy: -140.758139 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -443.872253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.872253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621331 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.128 local terms energy: -150.368111 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -28.589 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -712.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.153940 (E_RNA) where: Base-Base interactions energy: -496.230 where: short stacking energy: -215.173 Base-Backbone interact. energy: -2.111 local terms energy: -215.812496 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -60.923 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -700.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.327068 (E_RNA) where: Base-Base interactions energy: -489.548 where: short stacking energy: -202.968 Base-Backbone interact. energy: 1.711 local terms energy: -215.489685 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 2.387 (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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -692.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.635570 (E_RNA) where: Base-Base interactions energy: -474.617 where: short stacking energy: -201.698 Base-Backbone interact. energy: -0.434 local terms energy: -219.584907 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -58.972 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -618.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.471783 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -180.008 Base-Backbone interact. energy: -1.722 local terms energy: -174.518900 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -626.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852285 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.902 local terms energy: -197.007953 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -628.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.309490 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.783 local terms energy: -188.878763 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.690 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -529.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980719 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.663 local terms energy: -162.113788 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -35.600 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -479.160281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.160281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.232379 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -153.101 Base-Backbone interact. energy: 1.031 local terms energy: -156.497139 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -440.770963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.189490 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -121.373 Base-Backbone interact. energy: 4.847 local terms energy: -150.086227 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -448.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.729839 (E_RNA) where: Base-Base interactions energy: -312.829 where: short stacking energy: -128.008 Base-Backbone interact. energy: 1.786 local terms energy: -137.687576 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -723.236301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.236301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.391544 (E_RNA) where: Base-Base interactions energy: -508.002 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.363 local terms energy: -219.026728 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 4.155 (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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -686.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.546970 (E_RNA) where: Base-Base interactions energy: -482.979 where: short stacking energy: -201.541 Base-Backbone interact. energy: -0.607 local terms energy: -204.961907 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -60.079 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -676.670635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.670635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276640 (E_RNA) where: Base-Base interactions energy: -485.855 where: short stacking energy: -209.786 Base-Backbone interact. energy: -0.344 local terms energy: -194.077673 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -641.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992888 (E_RNA) where: Base-Base interactions energy: -457.467 where: short stacking energy: -185.365 Base-Backbone interact. energy: -0.502 local terms energy: -187.023113 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 3.439 (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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -624.781349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.781349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.453578 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.555 local terms energy: -192.748351 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.197 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -616.214428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.309096 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -195.192 Base-Backbone interact. energy: 1.921 local terms energy: -174.305197 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.957 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -492.666824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.666824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818256 (E_RNA) where: Base-Base interactions energy: -341.826 where: short stacking energy: -150.758 Base-Backbone interact. energy: -1.957 local terms energy: -149.035987 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -478.589073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850715 (E_RNA) where: Base-Base interactions energy: -332.785 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.644 local terms energy: -145.421970 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -31.101 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -448.144373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.144373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.877505 (E_RNA) where: Base-Base interactions energy: -303.225 where: short stacking energy: -127.691 Base-Backbone interact. energy: 1.743 local terms energy: -149.395854 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -27.315 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -466.570260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.570260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925558 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.562 local terms energy: -151.214830 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -709.595996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.398886 (E_RNA) where: Base-Base interactions energy: -492.476 where: short stacking energy: -220.305 Base-Backbone interact. energy: -0.544 local terms energy: -219.379065 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 2.803 (S_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: 209 Temperature: 0.950000 Total energy: -689.524657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.524657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.964018 (E_RNA) where: Base-Base interactions energy: -485.250 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.369 local terms energy: -206.345352 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -671.750862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.750862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.818524 (E_RNA) where: Base-Base interactions energy: -479.655 where: short stacking energy: -199.596 Base-Backbone interact. energy: -0.483 local terms energy: -194.680600 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -634.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.647885 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -189.461 Base-Backbone interact. energy: -0.368 local terms energy: -193.416947 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 1.592 (S_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: 209 Temperature: 1.100000 Total energy: -638.058514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.058514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.890514 (E_RNA) where: Base-Base interactions energy: -458.897 where: short stacking energy: -173.945 Base-Backbone interact. energy: -2.183 local terms energy: -179.810818 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -637.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453353 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -192.230 Base-Backbone interact. energy: -1.655 local terms energy: -184.698221 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -58.890 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -511.025854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.025854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290722 (E_RNA) where: Base-Base interactions energy: -327.556 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.410 local terms energy: -183.324494 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -497.456777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.456777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094377 (E_RNA) where: Base-Base interactions energy: -332.335 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.320 local terms energy: -165.439747 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -30.656 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -483.824229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.824229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.058671 (E_RNA) where: Base-Base interactions energy: -325.613 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.675 local terms energy: -157.770407 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -449.981928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178466 (E_RNA) where: Base-Base interactions energy: -305.035 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.214 local terms energy: -144.929697 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -718.027336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.027336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.600331 (E_RNA) where: Base-Base interactions energy: -509.762 where: short stacking energy: -220.527 Base-Backbone interact. energy: -0.584 local terms energy: -209.254222 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -698.541932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.777451 (E_RNA) where: Base-Base interactions energy: -494.838 where: short stacking energy: -218.657 Base-Backbone interact. energy: -1.627 local terms energy: -204.312701 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 2.236 (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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -660.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.421303 (E_RNA) where: Base-Base interactions energy: -477.464 where: short stacking energy: -207.113 Base-Backbone interact. energy: 6.575 local terms energy: -191.532103 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -623.081353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.887096 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -182.007 Base-Backbone interact. energy: 0.394 local terms energy: -194.645452 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -642.339949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.339949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.652181 (E_RNA) where: Base-Base interactions energy: -471.367 where: short stacking energy: -183.208 Base-Backbone interact. energy: -1.125 local terms energy: -172.159601 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.089 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -646.610397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.781899 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.570 local terms energy: -204.173322 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -61.067 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -486.565231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.565231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753513 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.561 local terms energy: -160.517867 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -465.262029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.262029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502571 (E_RNA) where: Base-Base interactions energy: -318.829 where: short stacking energy: -143.526 Base-Backbone interact. energy: 2.560 local terms energy: -149.233654 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -29.229 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -435.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.088681 (E_RNA) where: Base-Base interactions energy: -304.806 where: short stacking energy: -122.189 Base-Backbone interact. energy: 0.078 local terms energy: -132.361128 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 1.937 (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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -461.764863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.764863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.251039 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -154.685 Base-Backbone interact. energy: 0.014 local terms energy: -160.026151 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.486 (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: 211 Temperature: 0.900000 Total energy: -705.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.061317 (E_RNA) where: Base-Base interactions energy: -496.752 where: short stacking energy: -213.545 Base-Backbone interact. energy: -0.578 local terms energy: -210.731045 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -683.692651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.692651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.895396 (E_RNA) where: Base-Base interactions energy: -476.385 where: short stacking energy: -201.346 Base-Backbone interact. energy: -0.590 local terms energy: -208.919912 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: 2.203 (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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -679.741111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.741111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.963958 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -197.322 Base-Backbone interact. energy: -0.327 local terms energy: -198.669034 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -54.036 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -641.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.905920 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.975 local terms energy: -192.985949 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -640.186684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.186684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.281646 (E_RNA) where: Base-Base interactions energy: -463.081 where: short stacking energy: -187.380 Base-Backbone interact. energy: 0.235 local terms energy: -179.435991 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 2.095 (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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -650.899114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.899114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.800687 (E_RNA) where: Base-Base interactions energy: -483.239 where: short stacking energy: -203.040 Base-Backbone interact. energy: -0.776 local terms energy: -169.785690 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -493.593325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792966 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.342 local terms energy: -162.883115 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -31.233 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -479.656144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.044435 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -151.344 Base-Backbone interact. energy: -1.298 local terms energy: -150.533699 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -34.046 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -445.475412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.475412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.899022 (E_RNA) where: Base-Base interactions energy: -305.413 where: short stacking energy: -121.594 Base-Backbone interact. energy: 2.024 local terms energy: -142.510718 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -23.741 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -455.403369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.033738 (E_RNA) where: Base-Base interactions energy: -306.891 where: short stacking energy: -120.962 Base-Backbone interact. energy: 0.227 local terms energy: -149.370084 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -25.275 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: 212 Temperature: 0.900000 Total energy: -700.837425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.995657 (E_RNA) where: Base-Base interactions energy: -496.847 where: short stacking energy: -217.957 Base-Backbone interact. energy: -0.620 local terms energy: -205.528384 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 2.158 (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: 212 Temperature: 0.950000 Total energy: -703.852430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.852430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.949081 (E_RNA) where: Base-Base interactions energy: -501.284 where: short stacking energy: -226.406 Base-Backbone interact. energy: -1.787 local terms energy: -203.878615 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -686.278535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.917853 (E_RNA) where: Base-Base interactions energy: -478.766 where: short stacking energy: -204.994 Base-Backbone interact. energy: 0.411 local terms energy: -210.563018 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -643.736522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.736522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.282853 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -195.144 Base-Backbone interact. energy: 1.979 local terms energy: -202.683905 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -58.346 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -636.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938947 (E_RNA) where: Base-Base interactions energy: -466.505 where: short stacking energy: -189.335 Base-Backbone interact. energy: 0.732 local terms energy: -173.165638 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -42.147 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -649.851252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.982582 (E_RNA) where: Base-Base interactions energy: -455.240 where: short stacking energy: -191.005 Base-Backbone interact. energy: -1.588 local terms energy: -195.154499 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -54.288 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -496.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.474973 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.192 local terms energy: -179.854297 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -33.759 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -487.505476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.505476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.912670 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -153.129 Base-Backbone interact. energy: -1.052 local terms energy: -150.465437 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -455.988192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.406814 (E_RNA) where: Base-Base interactions energy: -305.566 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.285 local terms energy: -150.556115 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -441.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827102 (E_RNA) where: Base-Base interactions energy: -297.093 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.411 local terms energy: -144.323036 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -699.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.776178 (E_RNA) where: Base-Base interactions energy: -492.205 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.635 local terms energy: -208.936819 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -56.406 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: 213 Temperature: 0.950000 Total energy: -684.005509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.005509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122834 (E_RNA) where: Base-Base interactions energy: -490.901 where: short stacking energy: -197.194 Base-Backbone interact. energy: -0.579 local terms energy: -195.642692 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -699.037517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.037517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.372171 (E_RNA) where: Base-Base interactions energy: -489.195 where: short stacking energy: -213.355 Base-Backbone interact. energy: -0.371 local terms energy: -212.805727 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -658.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.516900 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -203.860 Base-Backbone interact. energy: -0.831 local terms energy: -186.406335 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -52.172 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -629.869520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.869520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.843447 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -191.294 Base-Backbone interact. energy: -0.876 local terms energy: -190.295099 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.868 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -624.502504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.590367 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.587 local terms energy: -193.428080 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.501 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -516.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229177 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -150.527 Base-Backbone interact. energy: 0.503 local terms energy: -175.993902 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -494.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323503 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.450 local terms energy: -158.687071 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -33.506 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -456.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.980929 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.339 local terms energy: -155.525209 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -452.918498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.918498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.224478 (E_RNA) where: Base-Base interactions energy: -316.883 where: short stacking energy: -134.766 Base-Backbone interact. energy: 2.797 local terms energy: -139.138942 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -694.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.879861 (E_RNA) where: Base-Base interactions energy: -486.384 where: short stacking energy: -207.776 Base-Backbone interact. energy: -0.663 local terms energy: -209.833065 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -694.570326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.570326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.494115 (E_RNA) where: Base-Base interactions energy: -498.839 where: short stacking energy: -205.121 Base-Backbone interact. energy: -1.953 local terms energy: -195.702204 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -678.915237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.915237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.901393 (E_RNA) where: Base-Base interactions energy: -474.539 where: short stacking energy: -200.568 Base-Backbone interact. energy: -2.077 local terms energy: -204.285757 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -58.356 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -671.135953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.135953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.674053 (E_RNA) where: Base-Base interactions energy: -481.219 where: short stacking energy: -201.712 Base-Backbone interact. energy: -1.622 local terms energy: -189.833876 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -55.343 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -611.731074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.731074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387522 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.150 local terms energy: -174.868615 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -48.493 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -597.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178772 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.369 local terms energy: -173.561034 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -45.915 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -489.363391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.002575 (E_RNA) where: Base-Base interactions energy: -338.335 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.312 local terms energy: -153.355970 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -483.851758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210021 (E_RNA) where: Base-Base interactions energy: -323.076 where: short stacking energy: -135.325 Base-Backbone interact. energy: 4.329 local terms energy: -165.462888 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -469.241166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.241166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.717945 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -144.647 Base-Backbone interact. energy: 1.694 local terms energy: -146.898049 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -432.160081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.641018 (E_RNA) where: Base-Base interactions energy: -291.988 where: short stacking energy: -126.778 Base-Backbone interact. energy: 1.138 local terms energy: -141.791514 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -703.769300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.769300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.579024 (E_RNA) where: Base-Base interactions energy: -495.704 where: short stacking energy: -212.246 Base-Backbone interact. energy: -0.432 local terms energy: -209.442331 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 1.810 (S_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: 215 Temperature: 0.950000 Total energy: -706.104536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.104536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.993259 (E_RNA) where: Base-Base interactions energy: -497.382 where: short stacking energy: -207.838 Base-Backbone interact. energy: -1.167 local terms energy: -210.444070 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -667.448217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.448217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.230682 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -189.930 Base-Backbone interact. energy: -2.347 local terms energy: -202.783493 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -52.905 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -655.450843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.450843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.631938 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -194.386 Base-Backbone interact. energy: -0.411 local terms energy: -194.837921 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -50.406 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -609.912900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036051 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -175.700 Base-Backbone interact. energy: -1.324 local terms energy: -180.276058 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -617.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.932842 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -189.990 Base-Backbone interact. energy: -0.937 local terms energy: -180.658006 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -489.413376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295859 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.777 local terms energy: -166.958232 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 2.882 (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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -463.914507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692877 (E_RNA) where: Base-Base interactions energy: -315.878 where: short stacking energy: -129.409 Base-Backbone interact. energy: 1.528 local terms energy: -151.343054 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -24.767 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -453.468535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.468535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490133 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.844 local terms energy: -145.779585 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -32.473 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -429.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.351074 (E_RNA) where: Base-Base interactions energy: -296.293 where: short stacking energy: -124.866 Base-Backbone interact. energy: -1.890 local terms energy: -132.167787 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -697.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.033418 (E_RNA) where: Base-Base interactions energy: -497.606 where: short stacking energy: -207.950 Base-Backbone interact. energy: -0.491 local terms energy: -201.936341 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -59.198 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -699.851644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.851644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426362 (E_RNA) where: Base-Base interactions energy: -492.109 where: short stacking energy: -202.970 Base-Backbone interact. energy: -2.170 local terms energy: -208.148095 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -681.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.587173 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -207.366 Base-Backbone interact. energy: -0.665 local terms energy: -196.663697 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -662.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.375682 (E_RNA) where: Base-Base interactions energy: -474.183 where: short stacking energy: -194.486 Base-Backbone interact. energy: -1.047 local terms energy: -189.144936 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 2.226 (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: 216 Temperature: 1.100000 Total energy: -627.911617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.911617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.917610 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -198.213 Base-Backbone interact. energy: -1.524 local terms energy: -186.238571 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -56.842 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -626.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.701594 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -186.279 Base-Backbone interact. energy: -0.479 local terms energy: -187.155659 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -485.583204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.583204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863343 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.347 local terms energy: -160.169601 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -466.785366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.785366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283471 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -141.896 Base-Backbone interact. energy: -1.221 local terms energy: -131.813422 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -25.191 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: 216 Temperature: 1.300000 Total energy: -458.239866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.239866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.243953 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.046 local terms energy: -156.892113 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -35.827 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -446.492803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.492803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.522902 (E_RNA) where: Base-Base interactions energy: -294.989 where: short stacking energy: -126.801 Base-Backbone interact. energy: 0.575 local terms energy: -153.109027 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -19.246 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -713.823796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.823796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.017763 (E_RNA) where: Base-Base interactions energy: -497.196 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.833 local terms energy: -217.988553 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -58.420 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -690.484147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.484147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.883649 (E_RNA) where: Base-Base interactions energy: -493.965 where: short stacking energy: -205.601 Base-Backbone interact. energy: -1.967 local terms energy: -196.951078 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -57.103 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -691.753898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.753898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.097758 (E_RNA) where: Base-Base interactions energy: -490.319 where: short stacking energy: -206.481 Base-Backbone interact. energy: -0.597 local terms energy: -203.181566 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -57.910 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -663.934661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.934661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.951377 (E_RNA) where: Base-Base interactions energy: -473.774 where: short stacking energy: -201.107 Base-Backbone interact. energy: -0.386 local terms energy: -191.791272 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -59.964 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -641.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.585688 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -196.432 Base-Backbone interact. energy: -0.586 local terms energy: -174.413164 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -52.841 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -642.245542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.245542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.064650 (E_RNA) where: Base-Base interactions energy: -469.614 where: short stacking energy: -195.893 Base-Backbone interact. energy: 1.045 local terms energy: -176.495049 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -51.591 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: 217 Temperature: 1.200000 Total energy: -466.937562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.365869 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.591 local terms energy: -149.237337 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.756 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -478.565955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075371 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.535 local terms energy: -164.466268 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -448.395530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.395530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832496 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.479 local terms energy: -138.949492 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -26.187 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -441.693020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875287 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.459 local terms energy: -130.636354 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -35.292 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -705.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.932252 (E_RNA) where: Base-Base interactions energy: -497.919 where: short stacking energy: -214.571 Base-Backbone interact. energy: 0.040 local terms energy: -210.054079 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -692.786058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.786058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.011199 (E_RNA) where: Base-Base interactions energy: -503.859 where: short stacking energy: -201.711 Base-Backbone interact. energy: 2.328 local terms energy: -193.479919 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 2.225 (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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -674.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212088 (E_RNA) where: Base-Base interactions energy: -470.046 where: short stacking energy: -201.641 Base-Backbone interact. energy: -0.308 local terms energy: -205.858088 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -54.528 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -677.887169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.932854 (E_RNA) where: Base-Base interactions energy: -479.180 where: short stacking energy: -192.282 Base-Backbone interact. energy: 0.611 local terms energy: -201.363582 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -55.156 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -642.786369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.786369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.161578 (E_RNA) where: Base-Base interactions energy: -462.993 where: short stacking energy: -192.533 Base-Backbone interact. energy: 3.174 local terms energy: -185.342438 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -622.646728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.646728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.776760 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -181.744 Base-Backbone interact. energy: -0.620 local terms energy: -175.768606 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -44.039 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: 218 Temperature: 1.200000 Total energy: -500.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718912 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -154.108 Base-Backbone interact. energy: 1.177 local terms energy: -171.544706 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -473.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.829797 (E_RNA) where: Base-Base interactions energy: -318.002 where: short stacking energy: -140.367 Base-Backbone interact. energy: 0.167 local terms energy: -155.994289 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -461.879925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361318 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -139.057 Base-Backbone interact. energy: -1.089 local terms energy: -149.947823 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -28.291 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -436.638390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.419205 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -118.326 Base-Backbone interact. energy: 1.670 local terms energy: -141.658889 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -25.760 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -697.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.939704 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -201.838 Base-Backbone interact. energy: 0.475 local terms energy: -213.219737 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -54.117 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -693.066792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.066792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.424188 (E_RNA) where: Base-Base interactions energy: -492.389 where: short stacking energy: -208.640 Base-Backbone interact. energy: -0.776 local terms energy: -202.258905 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -691.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.408355 (E_RNA) where: Base-Base interactions energy: -475.079 where: short stacking energy: -204.069 Base-Backbone interact. energy: -0.809 local terms energy: -216.520280 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -58.355 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: 219 Temperature: 1.050000 Total energy: -637.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.095263 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -198.220 Base-Backbone interact. energy: -0.573 local terms energy: -195.744836 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -54.863 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -643.704082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.704082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.196974 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -199.347 Base-Backbone interact. energy: -0.453 local terms energy: -199.300839 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -634.258617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.258617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.523394 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -187.235 Base-Backbone interact. energy: -0.946 local terms energy: -184.997524 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.730 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -517.489249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328962 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -182.864 Base-Backbone interact. energy: 0.442 local terms energy: -166.486642 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -457.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.465170 (E_RNA) where: Base-Base interactions energy: -293.629 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.241 local terms energy: -165.594638 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -27.447 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -437.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.976434 (E_RNA) where: Base-Base interactions energy: -294.288 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.285 local terms energy: -144.403231 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -23.738 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -420.680040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.680040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744208 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.592 local terms energy: -129.572650 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 2.064 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -713.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.761875 (E_RNA) where: Base-Base interactions energy: -510.637 where: short stacking energy: -207.835 Base-Backbone interact. energy: -0.645 local terms energy: -204.480743 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -678.979987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.979987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.810947 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -199.817 Base-Backbone interact. energy: -1.424 local terms energy: -203.328900 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -57.702 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -674.489879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.489879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.882697 (E_RNA) where: Base-Base interactions energy: -476.457 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.955 local terms energy: -199.469903 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -677.848097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.848097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.564952 (E_RNA) where: Base-Base interactions energy: -482.622 where: short stacking energy: -211.426 Base-Backbone interact. energy: -0.226 local terms energy: -196.717506 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -58.115 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -658.160656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.160656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.572836 (E_RNA) where: Base-Base interactions energy: -464.181 where: short stacking energy: -197.587 Base-Backbone interact. energy: -0.429 local terms energy: -195.963441 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -59.744 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -626.803283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.803283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.093473 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -181.053 Base-Backbone interact. energy: 0.211 local terms energy: -198.097596 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -477.193655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957843 (E_RNA) where: Base-Base interactions energy: -308.884 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.584 local terms energy: -169.489316 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -491.692071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615988 (E_RNA) where: Base-Base interactions energy: -326.030 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.298 local terms energy: -168.287958 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 2.924 (S_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: 220 Temperature: 1.300000 Total energy: -481.469390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107779 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -151.044 Base-Backbone interact. energy: 1.596 local terms energy: -153.512447 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -34.251 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -434.890014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.890014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.679641 (E_RNA) where: Base-Base interactions energy: -297.584 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.135 local terms energy: -138.960939 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 1.790 (S_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: 221 Temperature: 0.900000 Total energy: -707.671382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.671382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.309770 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.492 local terms energy: -211.088319 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -55.229 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -703.498241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.685789 (E_RNA) where: Base-Base interactions energy: -488.084 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.096 local terms energy: -217.504974 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -687.769571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.769571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.919756 (E_RNA) where: Base-Base interactions energy: -484.033 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.715 local terms energy: -205.172126 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -56.836 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -662.764621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.764621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.988728 (E_RNA) where: Base-Base interactions energy: -470.778 where: short stacking energy: -190.888 Base-Backbone interact. energy: -0.540 local terms energy: -193.670988 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -46.594 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -645.054779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.054779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.773455 (E_RNA) where: Base-Base interactions energy: -453.029 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.304 local terms energy: -194.440435 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -641.176926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.172352 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -181.801 Base-Backbone interact. energy: -1.428 local terms energy: -186.312193 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. 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: -480.307230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698972 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.647 local terms energy: -163.917992 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -472.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.238226 (E_RNA) where: Base-Base interactions energy: -330.323 where: short stacking energy: -135.666 Base-Backbone interact. energy: 3.192 local terms energy: -146.106551 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -24.608 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -450.750432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.360425 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -141.572 Base-Backbone interact. energy: -1.236 local terms energy: -153.442851 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -422.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.653223 (E_RNA) where: Base-Base interactions energy: -299.556 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.331 local terms energy: -122.766545 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -714.252962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.271073 (E_RNA) where: Base-Base interactions energy: -505.959 where: short stacking energy: -210.115 Base-Backbone interact. energy: -0.817 local terms energy: -210.495091 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -59.991 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -702.963585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.963585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.801068 (E_RNA) where: Base-Base interactions energy: -497.786 where: short stacking energy: -204.156 Base-Backbone interact. energy: 1.269 local terms energy: -208.283702 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -57.177 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -678.684578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.684578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.783168 (E_RNA) where: Base-Base interactions energy: -484.050 where: short stacking energy: -209.576 Base-Backbone interact. energy: -0.376 local terms energy: -196.356900 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -56.480 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -681.915640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.915640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.497105 (E_RNA) where: Base-Base interactions energy: -492.128 where: short stacking energy: -204.261 Base-Backbone interact. energy: -1.252 local terms energy: -191.117517 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -654.333916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.575873 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -192.576 Base-Backbone interact. energy: -1.229 local terms energy: -198.172372 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 2.242 (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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -647.224352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.224352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.485223 (E_RNA) where: Base-Base interactions energy: -454.612 where: short stacking energy: -194.822 Base-Backbone interact. energy: -1.138 local terms energy: -194.735317 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -479.486116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882724 (E_RNA) where: Base-Base interactions energy: -325.987 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.827 local terms energy: -153.069108 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -454.756417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.756417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.335111 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.154 local terms energy: -143.928995 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -30.229 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -451.552197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.552197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.296884 (E_RNA) where: Base-Base interactions energy: -298.514 where: short stacking energy: -128.618 Base-Backbone interact. energy: 1.145 local terms energy: -155.928780 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -29.071 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -448.261320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.261320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.708323 (E_RNA) where: Base-Base interactions energy: -292.007 where: short stacking energy: -132.059 Base-Backbone interact. energy: 2.081 local terms energy: -158.782446 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -703.020224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.461012 (E_RNA) where: Base-Base interactions energy: -495.092 where: short stacking energy: -213.667 Base-Backbone interact. energy: -0.765 local terms energy: -209.604115 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -61.495 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -696.642474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.642474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.327562 (E_RNA) where: Base-Base interactions energy: -485.456 where: short stacking energy: -211.669 Base-Backbone interact. energy: 2.285 local terms energy: -216.156564 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -55.424 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -687.332023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.332023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.381101 (E_RNA) where: Base-Base interactions energy: -490.314 where: short stacking energy: -192.276 Base-Backbone interact. energy: -1.702 local terms energy: -197.365268 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -656.202257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.202257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.073764 (E_RNA) where: Base-Base interactions energy: -462.045 where: short stacking energy: -192.955 Base-Backbone interact. energy: -0.967 local terms energy: -196.062370 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 2.872 (S_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: 223 Temperature: 1.100000 Total energy: -651.535744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.535744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.389846 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -201.257 Base-Backbone interact. energy: 0.786 local terms energy: -191.280593 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -636.056150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.056150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.404335 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.300 local terms energy: -196.700099 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -472.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.532768 (E_RNA) where: Base-Base interactions energy: -313.915 where: short stacking energy: -148.546 Base-Backbone interact. energy: 2.022 local terms energy: -162.639980 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -464.708470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421468 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -137.479 Base-Backbone interact. energy: 0.200 local terms energy: -149.773350 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -455.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118596 (E_RNA) where: Base-Base interactions energy: -297.338 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.083 local terms energy: -158.696682 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -463.442932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.442932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.948710 (E_RNA) where: Base-Base interactions energy: -309.462 where: short stacking energy: -143.436 Base-Backbone interact. energy: 3.739 local terms energy: -159.225550 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -34.596 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -703.846278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.846278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.773086 (E_RNA) where: Base-Base interactions energy: -496.854 where: short stacking energy: -206.850 Base-Backbone interact. energy: -0.523 local terms energy: -208.396258 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -686.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.086575 (E_RNA) where: Base-Base interactions energy: -477.479 where: short stacking energy: -201.449 Base-Backbone interact. energy: 0.619 local terms energy: -212.226494 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -672.532098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.532098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.922214 (E_RNA) where: Base-Base interactions energy: -476.741 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.158 local terms energy: -197.023101 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -55.995 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -664.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.144468 (E_RNA) where: Base-Base interactions energy: -468.019 where: short stacking energy: -192.227 Base-Backbone interact. energy: 2.195 local terms energy: -200.320723 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -53.525 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -657.149563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.770054 (E_RNA) where: Base-Base interactions energy: -463.051 where: short stacking energy: -199.476 Base-Backbone interact. energy: -0.421 local terms energy: -197.298907 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 3.620 (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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -629.702202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.702202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.291670 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.680 local terms energy: -177.220365 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.115 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -480.748171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.748171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.254912 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.640 local terms energy: -166.264624 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.507 (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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -491.008891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938459 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -148.056 Base-Backbone interact. energy: -1.520 local terms energy: -162.975008 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -457.201028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.201028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828144 (E_RNA) where: Base-Base interactions energy: -300.624 where: short stacking energy: -129.850 Base-Backbone interact. energy: 1.301 local terms energy: -159.505572 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -25.531 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -434.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.020333 (E_RNA) where: Base-Base interactions energy: -282.822 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.005 local terms energy: -151.194035 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -30.027 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -713.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.778670 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -217.199 Base-Backbone interact. energy: -1.784 local terms energy: -217.086328 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 2.384 (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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -679.280591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.280591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.909248 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -204.862 Base-Backbone interact. energy: -0.562 local terms energy: -212.046644 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -59.093 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: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -671.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.880113 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -199.913 Base-Backbone interact. energy: 1.892 local terms energy: -204.817099 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 1.771 (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: 225 Temperature: 1.050000 Total energy: -670.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.201570 (E_RNA) where: Base-Base interactions energy: -477.518 where: short stacking energy: -197.844 Base-Backbone interact. energy: -1.866 local terms energy: -192.817760 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -54.223 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -651.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.234818 (E_RNA) where: Base-Base interactions energy: -465.389 where: short stacking energy: -184.831 Base-Backbone interact. energy: -1.797 local terms energy: -186.049403 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.511 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -613.669000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621013 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -176.069 Base-Backbone interact. energy: 0.180 local terms energy: -177.431057 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.940 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -486.425121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.675119 (E_RNA) where: Base-Base interactions energy: -324.327 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.149 local terms energy: -165.199354 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -507.156345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.156345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053235 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.480 local terms energy: -160.853499 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -33.817 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -477.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.421486 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -142.517 Base-Backbone interact. energy: 0.132 local terms energy: -149.041371 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -422.130826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.130826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.249382 (E_RNA) where: Base-Base interactions energy: -282.417 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.313 local terms energy: -139.520062 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -705.014592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.014592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.713682 (E_RNA) where: Base-Base interactions energy: -498.015 where: short stacking energy: -220.255 Base-Backbone interact. energy: -1.832 local terms energy: -206.866066 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 1.699 (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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -697.637682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.637682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.364824 (E_RNA) where: Base-Base interactions energy: -497.422 where: short stacking energy: -212.209 Base-Backbone interact. energy: -1.743 local terms energy: -201.199678 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -685.366780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.366780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.403947 (E_RNA) where: Base-Base interactions energy: -478.699 where: short stacking energy: -204.452 Base-Backbone interact. energy: -1.675 local terms energy: -207.029999 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -60.536 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -683.363140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.363140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.828416 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -203.732 Base-Backbone interact. energy: -0.594 local terms energy: -213.405575 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -63.522 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -639.226460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.226460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286763 (E_RNA) where: Base-Base interactions energy: -455.764 where: short stacking energy: -186.716 Base-Backbone interact. energy: -0.438 local terms energy: -186.084850 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -632.384069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.384069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.180329 (E_RNA) where: Base-Base interactions energy: -455.160 where: short stacking energy: -182.747 Base-Backbone interact. energy: 0.654 local terms energy: -179.674676 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -483.329835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.329835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225541 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.105 local terms energy: -153.917513 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -33.923 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -457.666322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592166 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.460 local terms energy: -143.146130 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 2.926 (S_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: 226 Temperature: 1.300000 Total energy: -452.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.283379 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.652 local terms energy: -143.252320 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -443.594445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.594445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.965776 (E_RNA) where: Base-Base interactions energy: -309.388 where: short stacking energy: -131.563 Base-Backbone interact. energy: -0.308 local terms energy: -135.270001 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.672 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -698.007161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.007161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.089789 (E_RNA) where: Base-Base interactions energy: -489.472 where: short stacking energy: -216.692 Base-Backbone interact. energy: -0.974 local terms energy: -209.643181 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -698.567036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.567036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.217715 (E_RNA) where: Base-Base interactions energy: -481.574 where: short stacking energy: -212.664 Base-Backbone interact. energy: -1.390 local terms energy: -217.253779 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -60.478 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -690.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.300853 (E_RNA) where: Base-Base interactions energy: -482.684 where: short stacking energy: -208.306 Base-Backbone interact. energy: -1.913 local terms energy: -207.704480 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 2.098 (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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -655.448091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.248640 (E_RNA) where: Base-Base interactions energy: -463.421 where: short stacking energy: -176.346 Base-Backbone interact. energy: -1.000 local terms energy: -192.827489 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -51.818 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -667.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.319992 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -205.182 Base-Backbone interact. energy: -0.383 local terms energy: -189.008714 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 3.053 (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: 227 Temperature: 1.150000 Total energy: -630.014316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.014316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.234825 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -193.717 Base-Backbone interact. energy: 1.870 local terms energy: -184.091687 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -480.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.127304 (E_RNA) where: Base-Base interactions energy: -323.640 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.011 local terms energy: -159.475499 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.547 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -473.167963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.720761 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -143.554 Base-Backbone interact. energy: 1.884 local terms energy: -145.110467 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -454.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.681944 (E_RNA) where: Base-Base interactions energy: -298.729 where: short stacking energy: -126.207 Base-Backbone interact. energy: 1.292 local terms energy: -158.244844 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -27.602 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -436.464359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.464359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.398889 (E_RNA) where: Base-Base interactions energy: -296.016 where: short stacking energy: -122.571 Base-Backbone interact. energy: -1.021 local terms energy: -142.362182 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -708.281399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.281399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.883115 (E_RNA) where: Base-Base interactions energy: -499.368 where: short stacking energy: -213.533 Base-Backbone interact. energy: -1.059 local terms energy: -210.456217 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -692.255344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.957693 (E_RNA) where: Base-Base interactions energy: -493.655 where: short stacking energy: -215.738 Base-Backbone interact. energy: 0.119 local terms energy: -201.421740 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -685.102952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.102952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.421247 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -203.637 Base-Backbone interact. energy: -0.587 local terms energy: -203.915877 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -654.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.878417 (E_RNA) where: Base-Base interactions energy: -464.219 where: short stacking energy: -192.765 Base-Backbone interact. energy: -0.476 local terms energy: -192.182931 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -56.214 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -646.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.563621 (E_RNA) where: Base-Base interactions energy: -465.075 where: short stacking energy: -184.373 Base-Backbone interact. energy: -1.851 local terms energy: -180.637881 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 1.539 (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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -654.697754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.697754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.503953 (E_RNA) where: Base-Base interactions energy: -459.004 where: short stacking energy: -204.737 Base-Backbone interact. energy: -1.175 local terms energy: -196.324965 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -56.094 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -537.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098152 (E_RNA) where: Base-Base interactions energy: -373.725 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.837 local terms energy: -163.536097 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -468.473635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.737872 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -138.007 Base-Backbone interact. energy: 0.106 local terms energy: -154.188982 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -466.220100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.220100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791359 (E_RNA) where: Base-Base interactions energy: -312.554 where: short stacking energy: -120.476 Base-Backbone interact. energy: -1.100 local terms energy: -154.136642 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -22.163 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -448.704812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993839 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.164 local terms energy: -140.768550 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 2.289 (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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -704.469891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.111606 (E_RNA) where: Base-Base interactions energy: -486.875 where: short stacking energy: -202.789 Base-Backbone interact. energy: -0.854 local terms energy: -219.382023 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -709.268250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.268250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.215024 (E_RNA) where: Base-Base interactions energy: -490.440 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.524 local terms energy: -220.250855 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -61.451 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -675.534719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.534719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.947339 (E_RNA) where: Base-Base interactions energy: -475.509 where: short stacking energy: -198.894 Base-Backbone interact. energy: 0.253 local terms energy: -202.691499 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -665.526350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.526350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.172886 (E_RNA) where: Base-Base interactions energy: -465.217 where: short stacking energy: -212.205 Base-Backbone interact. energy: -0.106 local terms energy: -201.850385 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -53.228 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -632.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.955947 (E_RNA) where: Base-Base interactions energy: -447.481 where: short stacking energy: -194.986 Base-Backbone interact. energy: 0.069 local terms energy: -186.543200 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -54.564 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -634.904492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.904492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.743067 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.356 local terms energy: -194.954446 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -54.265 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.551444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.551444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.866846 (E_RNA) where: Base-Base interactions energy: -354.720 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.606 local terms energy: -160.541556 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -465.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639537 (E_RNA) where: Base-Base interactions energy: -316.918 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.445 local terms energy: -151.277334 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -456.666924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.666924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.448032 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -136.753 Base-Backbone interact. energy: 2.586 local terms energy: -135.924841 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -24.217 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -425.776777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.776777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.786016 (E_RNA) where: Base-Base interactions energy: -280.839 where: short stacking energy: -116.355 Base-Backbone interact. energy: 1.885 local terms energy: -149.831460 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -706.486294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.439942 (E_RNA) where: Base-Base interactions energy: -489.747 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.807 local terms energy: -217.885734 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -63.291 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -697.846920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.846920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.734935 (E_RNA) where: Base-Base interactions energy: -495.175 where: short stacking energy: -201.754 Base-Backbone interact. energy: 0.950 local terms energy: -205.510186 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 1.888 (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: 230 Temperature: 1.000000 Total energy: -698.505814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.505814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.280259 (E_RNA) where: Base-Base interactions energy: -485.336 where: short stacking energy: -204.584 Base-Backbone interact. energy: -0.327 local terms energy: -215.616834 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 2.774 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -649.263149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.263149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.289086 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -201.809 Base-Backbone interact. energy: 0.823 local terms energy: -201.035610 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -59.976 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -633.777815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.777815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.440079 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -183.190 Base-Backbone interact. energy: -0.674 local terms energy: -190.641438 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 2.662 (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: 230 Temperature: 1.150000 Total energy: -620.838639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.838639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.311146 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -181.446 Base-Backbone interact. energy: 0.802 local terms energy: -184.657410 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -539.195300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807451 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.243 local terms energy: -180.970897 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -52.373 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -468.856099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160696 (E_RNA) where: Base-Base interactions energy: -315.204 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.251 local terms energy: -154.207182 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -449.042619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.328868 (E_RNA) where: Base-Base interactions energy: -296.992 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.803 local terms energy: -155.139846 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -463.949388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839696 (E_RNA) where: Base-Base interactions energy: -319.719 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.702 local terms energy: -144.417898 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -38.997 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -709.033469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.033469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.405672 (E_RNA) where: Base-Base interactions energy: -494.442 where: short stacking energy: -221.835 Base-Backbone interact. energy: -0.093 local terms energy: -216.870666 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -706.457274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.414995 (E_RNA) where: Base-Base interactions energy: -502.346 where: short stacking energy: -210.351 Base-Backbone interact. energy: -0.119 local terms energy: -206.950092 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. 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: -676.814990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.814990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.031834 (E_RNA) where: Base-Base interactions energy: -474.007 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.613 local terms energy: -204.411732 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -676.428617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.428617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.502894 (E_RNA) where: Base-Base interactions energy: -473.479 where: short stacking energy: -211.962 Base-Backbone interact. energy: -1.162 local terms energy: -204.862160 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -628.720834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.255267 (E_RNA) where: Base-Base interactions energy: -444.895 where: short stacking energy: -190.244 Base-Backbone interact. energy: -0.465 local terms energy: -185.895687 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -54.052 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -646.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.019614 (E_RNA) where: Base-Base interactions energy: -454.875 where: short stacking energy: -190.219 Base-Backbone interact. energy: -0.138 local terms energy: -193.007457 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -53.462 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -548.261629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667698 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.509 local terms energy: -176.978712 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -472.522499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577828 (E_RNA) where: Base-Base interactions energy: -314.687 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.876 local terms energy: -159.015371 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.573 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -463.472040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.185212 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.262 local terms energy: -146.102902 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -28.655 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -450.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.427843 (E_RNA) where: Base-Base interactions energy: -300.719 where: short stacking energy: -135.261 Base-Backbone interact. energy: -1.065 local terms energy: -149.644509 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.961 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -719.473872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.473872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.468912 (E_RNA) where: Base-Base interactions energy: -501.814 where: short stacking energy: -219.096 Base-Backbone interact. energy: -0.720 local terms energy: -219.934591 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 2.995 (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: 232 Temperature: 0.950000 Total energy: -683.624201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.624201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.464973 (E_RNA) where: Base-Base interactions energy: -480.261 where: short stacking energy: -205.470 Base-Backbone interact. energy: -0.944 local terms energy: -204.259964 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -684.209526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.209526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.052058 (E_RNA) where: Base-Base interactions energy: -475.114 where: short stacking energy: -200.064 Base-Backbone interact. energy: -0.579 local terms energy: -211.358885 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 2.843 (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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -672.385378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.385378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.546675 (E_RNA) where: Base-Base interactions energy: -462.247 where: short stacking energy: -188.345 Base-Backbone interact. energy: 0.037 local terms energy: -212.336460 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -657.651124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.277369 (E_RNA) where: Base-Base interactions energy: -457.791 where: short stacking energy: -185.455 Base-Backbone interact. energy: 0.288 local terms energy: -201.774444 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -53.789 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -623.907695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.907695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.151420 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -194.249 Base-Backbone interact. energy: -1.236 local terms energy: -188.122779 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -53.918 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: 232 Temperature: 1.200000 Total energy: -531.932478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190072 (E_RNA) where: Base-Base interactions energy: -360.824 where: short stacking energy: -170.545 Base-Backbone interact. energy: 2.313 local terms energy: -173.678724 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -459.688942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.688942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518993 (E_RNA) where: Base-Base interactions energy: -309.177 where: short stacking energy: -139.356 Base-Backbone interact. energy: -1.076 local terms energy: -152.265377 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -468.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650333 (E_RNA) where: Base-Base interactions energy: -306.081 where: short stacking energy: -138.123 Base-Backbone interact. energy: -1.335 local terms energy: -162.234788 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -29.539 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -449.404462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662996 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -116.878 Base-Backbone interact. energy: -1.270 local terms energy: -147.417734 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.535894 (E_RNA) where: Base-Base interactions energy: -510.019 where: short stacking energy: -217.521 Base-Backbone interact. energy: -1.800 local terms energy: -212.716185 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -707.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.177324 (E_RNA) where: Base-Base interactions energy: -501.019 where: short stacking energy: -226.396 Base-Backbone interact. energy: -0.854 local terms energy: -207.304793 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -65.186 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -684.796439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.796439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.226466 (E_RNA) where: Base-Base interactions energy: -488.716 where: short stacking energy: -213.918 Base-Backbone interact. energy: -0.512 local terms energy: -196.998426 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -662.486171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.373926 (E_RNA) where: Base-Base interactions energy: -474.287 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.533 local terms energy: -190.554479 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -655.010403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.010403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.164288 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -192.138 Base-Backbone interact. energy: -0.381 local terms energy: -193.073881 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -52.992 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -616.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056844 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -182.481 Base-Backbone interact. energy: 0.724 local terms energy: -197.005708 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -46.280 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -488.308583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997409 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.567 local terms energy: -156.015388 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -483.403603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958770 (E_RNA) where: Base-Base interactions energy: -314.958 where: short stacking energy: -151.080 Base-Backbone interact. energy: -1.242 local terms energy: -169.758256 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -38.017 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -450.387971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.387971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.737056 (E_RNA) where: Base-Base interactions energy: -298.078 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.185 local terms energy: -154.473985 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 2.349 (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: 233 Temperature: 1.350000 Total energy: -418.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.377330 (E_RNA) where: Base-Base interactions energy: -278.477 where: short stacking energy: -111.148 Base-Backbone interact. energy: -1.403 local terms energy: -138.497231 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -699.564316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.564316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.456084 (E_RNA) where: Base-Base interactions energy: -489.848 where: short stacking energy: -215.942 Base-Backbone interact. energy: -1.283 local terms energy: -210.325053 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -698.333621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.333621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.862557 (E_RNA) where: Base-Base interactions energy: -489.497 where: short stacking energy: -220.223 Base-Backbone interact. energy: -1.080 local terms energy: -210.285283 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -62.106 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -682.091923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.091923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.649401 (E_RNA) where: Base-Base interactions energy: -474.188 where: short stacking energy: -201.277 Base-Backbone interact. energy: -1.326 local terms energy: -210.134906 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 3.557 (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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -671.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919676 (E_RNA) where: Base-Base interactions energy: -482.095 where: short stacking energy: -203.427 Base-Backbone interact. energy: 0.882 local terms energy: -191.706180 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -653.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.794437 (E_RNA) where: Base-Base interactions energy: -464.297 where: short stacking energy: -192.796 Base-Backbone interact. energy: -1.029 local terms energy: -190.468686 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -52.054 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -620.648518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.648518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.250808 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -179.112 Base-Backbone interact. energy: -0.515 local terms energy: -190.780776 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -55.847 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -540.013981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617138 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -155.318 Base-Backbone interact. energy: 0.260 local terms energy: -184.389201 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -44.797 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: 234 Temperature: 1.250000 Total energy: -492.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152207 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.224 local terms energy: -156.988219 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.042 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -447.221518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.164148 (E_RNA) where: Base-Base interactions energy: -287.695 where: short stacking energy: -120.182 Base-Backbone interact. energy: 0.366 local terms energy: -161.835587 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -446.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.602868 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.756 local terms energy: -147.292909 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -32.753 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -696.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.145969 (E_RNA) where: Base-Base interactions energy: -491.108 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.986 local terms energy: -206.052378 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -54.103 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -700.901617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.020706 (E_RNA) where: Base-Base interactions energy: -499.023 where: short stacking energy: -216.908 Base-Backbone interact. energy: -0.760 local terms energy: -204.237888 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -58.995 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -673.751047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.751047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.028507 (E_RNA) where: Base-Base interactions energy: -472.579 where: short stacking energy: -209.519 Base-Backbone interact. energy: 0.383 local terms energy: -203.832806 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -58.211 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -666.440583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.440583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.022397 (E_RNA) where: Base-Base interactions energy: -469.784 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.573 local terms energy: -197.664582 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -54.532 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -649.841431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.841431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.273927 (E_RNA) where: Base-Base interactions energy: -476.289 where: short stacking energy: -193.221 Base-Backbone interact. energy: -0.387 local terms energy: -175.597774 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -52.958 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -631.880061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.880061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.712357 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -190.297 Base-Backbone interact. energy: -1.445 local terms energy: -185.218070 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -516.154640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564854 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.564 local terms energy: -157.889334 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -474.629879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.383860 (E_RNA) where: Base-Base interactions energy: -320.186 where: short stacking energy: -140.917 Base-Backbone interact. energy: -2.027 local terms energy: -154.170140 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -35.019 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -472.028357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326745 (E_RNA) where: Base-Base interactions energy: -338.017 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.623 local terms energy: -135.686569 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -436.205139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.205139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.156914 (E_RNA) where: Base-Base interactions energy: -289.387 where: short stacking energy: -111.904 Base-Backbone interact. energy: 1.688 local terms energy: -150.458598 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -22.117 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -700.849090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426119 (E_RNA) where: Base-Base interactions energy: -495.362 where: short stacking energy: -216.102 Base-Backbone interact. energy: -1.926 local terms energy: -205.138225 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -60.739 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -692.284451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.284451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.156775 (E_RNA) where: Base-Base interactions energy: -489.156 where: short stacking energy: -204.503 Base-Backbone interact. energy: -0.335 local terms energy: -205.666363 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 2.872 (S_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: 236 Temperature: 1.000000 Total energy: -685.051394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.787539 (E_RNA) where: Base-Base interactions energy: -468.068 where: short stacking energy: -200.722 Base-Backbone interact. energy: -1.292 local terms energy: -217.427046 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -674.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.740278 (E_RNA) where: Base-Base interactions energy: -471.848 where: short stacking energy: -197.211 Base-Backbone interact. energy: -1.416 local terms energy: -203.476145 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -60.511 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -656.360876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.360876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.131659 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -186.569 Base-Backbone interact. energy: -0.424 local terms energy: -193.862963 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -620.285357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.285357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.730227 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -183.956 Base-Backbone interact. energy: 0.034 local terms energy: -189.545966 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.935 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -529.655792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303848 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -157.749 Base-Backbone interact. energy: -1.098 local terms energy: -169.107800 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -488.206083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389817 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.067 local terms energy: -168.221530 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -34.241 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -458.386406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879647 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -138.567 Base-Backbone interact. energy: 0.088 local terms energy: -147.161066 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -433.614365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.614365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.060349 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.840 local terms energy: -154.636727 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -694.538304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.538304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.046174 (E_RNA) where: Base-Base interactions energy: -485.751 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.588 local terms energy: -209.706903 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -59.695 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -693.062145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.062145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.938791 (E_RNA) where: Base-Base interactions energy: -489.173 where: short stacking energy: -212.180 Base-Backbone interact. energy: 0.073 local terms energy: -206.839057 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -684.518672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.518672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.794251 (E_RNA) where: Base-Base interactions energy: -491.135 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.207 local terms energy: -195.452433 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -55.689 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -647.594974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.594974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.326599 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.231 local terms energy: -205.493913 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -53.793 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -652.666539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.666539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.748589 (E_RNA) where: Base-Base interactions energy: -461.661 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.458 local terms energy: -192.629707 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -58.312 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -642.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.740934 (E_RNA) where: Base-Base interactions energy: -463.394 where: short stacking energy: -196.960 Base-Backbone interact. energy: -1.263 local terms energy: -180.084472 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -53.899 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.121294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274121 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.365 local terms energy: -166.614704 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -492.347998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601372 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.678 local terms energy: -166.820759 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 2.253 (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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -464.303911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.765430 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -141.616 Base-Backbone interact. energy: 3.447 local terms energy: -157.433980 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -454.343855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.343855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769713 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -149.140 Base-Backbone interact. energy: 5.732 local terms energy: -161.964418 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -703.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.280952 (E_RNA) where: Base-Base interactions energy: -490.927 where: short stacking energy: -208.963 Base-Backbone interact. energy: -0.249 local terms energy: -214.105113 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -63.203 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -678.188879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.188879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.031800 (E_RNA) where: Base-Base interactions energy: -476.183 where: short stacking energy: -200.974 Base-Backbone interact. energy: -0.697 local terms energy: -203.151797 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 1.843 (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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -687.354827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.354827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.087610 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.601 local terms energy: -206.006025 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -655.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.007916 (E_RNA) where: Base-Base interactions energy: -458.303 where: short stacking energy: -196.048 Base-Backbone interact. energy: -1.359 local terms energy: -198.345445 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 2.439 (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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -665.319994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.319994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.417227 (E_RNA) where: Base-Base interactions energy: -467.420 where: short stacking energy: -196.724 Base-Backbone interact. energy: 0.199 local terms energy: -200.196156 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -633.918235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.918235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.669601 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -199.645 Base-Backbone interact. energy: 0.404 local terms energy: -192.482343 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 2.751 (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: 238 Temperature: 1.200000 Total energy: -551.042657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389770 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -167.600 Base-Backbone interact. energy: 0.467 local terms energy: -180.229993 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -465.923154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.923154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.182271 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.813 local terms energy: -153.335967 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -35.557 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -455.948468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.948468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376483 (E_RNA) where: Base-Base interactions energy: -293.487 where: short stacking energy: -131.072 Base-Backbone interact. energy: 2.456 local terms energy: -165.345224 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -29.908 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: 238 Temperature: 1.350000 Total energy: -447.875425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.875425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.989391 (E_RNA) where: Base-Base interactions energy: -314.508 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.581 local terms energy: -132.899903 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -704.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.534781 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -213.036 Base-Backbone interact. energy: 0.654 local terms energy: -214.284561 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -59.416 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -703.448025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.448025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.783049 (E_RNA) where: Base-Base interactions energy: -486.813 where: short stacking energy: -206.583 Base-Backbone interact. energy: -0.003 local terms energy: -217.966870 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 1.335 (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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -681.928034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.928034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.484715 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -210.459 Base-Backbone interact. energy: -0.960 local terms energy: -199.879790 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -57.021 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -664.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.873950 (E_RNA) where: Base-Base interactions energy: -461.447 where: short stacking energy: -196.389 Base-Backbone interact. energy: -1.834 local terms energy: -203.593200 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -54.583 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -655.388674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.144827 (E_RNA) where: Base-Base interactions energy: -457.509 where: short stacking energy: -193.195 Base-Backbone interact. energy: -1.244 local terms energy: -198.391823 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -53.579 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -655.226689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.226689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.156841 (E_RNA) where: Base-Base interactions energy: -462.150 where: short stacking energy: -200.528 Base-Backbone interact. energy: -0.125 local terms energy: -194.881835 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -601.201920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972171 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.597 local terms energy: -191.449901 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -441.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.281284 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -133.821 Base-Backbone interact. energy: -1.343 local terms energy: -138.705217 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -467.586562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.586562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814447 (E_RNA) where: Base-Base interactions energy: -329.849 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.988 local terms energy: -136.976668 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -426.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.290165 (E_RNA) where: Base-Base interactions energy: -285.255 where: short stacking energy: -137.392 Base-Backbone interact. energy: 0.185 local terms energy: -142.220128 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -700.717114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.717114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.081444 (E_RNA) where: Base-Base interactions energy: -483.572 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.737 local terms energy: -218.771693 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -62.131 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: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -683.000510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.000510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.852040 (E_RNA) where: Base-Base interactions energy: -468.557 where: short stacking energy: -199.527 Base-Backbone interact. energy: -1.965 local terms energy: -214.330129 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -52.323 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -663.417887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.417887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.254959 (E_RNA) where: Base-Base interactions energy: -466.872 where: short stacking energy: -192.466 Base-Backbone interact. energy: 0.257 local terms energy: -198.640466 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -57.943 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -658.926176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.926176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969484 (E_RNA) where: Base-Base interactions energy: -465.084 where: short stacking energy: -194.693 Base-Backbone interact. energy: -1.518 local terms energy: -194.366987 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.845 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -657.625625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.625625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.916732 (E_RNA) where: Base-Base interactions energy: -462.744 where: short stacking energy: -182.809 Base-Backbone interact. energy: -0.094 local terms energy: -197.078697 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -638.120110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.854214 (E_RNA) where: Base-Base interactions energy: -464.021 where: short stacking energy: -189.348 Base-Backbone interact. energy: 0.920 local terms energy: -177.753156 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 2.734 (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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -561.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256519 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -177.652 Base-Backbone interact. energy: 2.501 local terms energy: -161.205728 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -474.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.346730 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -142.917 Base-Backbone interact. energy: -1.083 local terms energy: -163.546877 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.508 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -469.953387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.953387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552383 (E_RNA) where: Base-Base interactions energy: -312.591 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.293 local terms energy: -157.668979 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -435.370236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.046922 (E_RNA) where: Base-Base interactions energy: -304.308 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.294 local terms energy: -131.444458 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -21.455 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -690.524674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.524674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.403716 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -211.883 Base-Backbone interact. energy: -0.786 local terms energy: -203.161842 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -58.666 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -689.054734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.054734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.930820 (E_RNA) where: Base-Base interactions energy: -489.468 where: short stacking energy: -213.209 Base-Backbone interact. energy: -1.085 local terms energy: -200.377665 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -58.454 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -694.541124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.541124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.103024 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -207.014 Base-Backbone interact. energy: -0.506 local terms energy: -212.125821 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -59.524 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -651.050633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.050633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.619959 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -195.335 Base-Backbone interact. energy: 0.191 local terms energy: -197.588391 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.267 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -640.285908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.285908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.792411 (E_RNA) where: Base-Base interactions energy: -445.665 where: short stacking energy: -193.862 Base-Backbone interact. energy: -1.337 local terms energy: -195.790431 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 2.507 (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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -644.711622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.711622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.463243 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -196.135 Base-Backbone interact. energy: -1.172 local terms energy: -190.541650 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -59.650 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -565.405420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939717 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.145 local terms energy: -165.078229 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -484.309132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.309132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.910296 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -141.821 Base-Backbone interact. energy: -1.224 local terms energy: -158.238236 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -39.253 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -451.501725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.501725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.207332 (E_RNA) where: Base-Base interactions energy: -303.958 where: short stacking energy: -127.510 Base-Backbone interact. energy: 1.811 local terms energy: -151.061207 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -25.758 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -438.921517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.577500 (E_RNA) where: Base-Base interactions energy: -302.428 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.509 local terms energy: -136.639921 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -695.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.818920 (E_RNA) where: Base-Base interactions energy: -482.080 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.219 local terms energy: -215.520142 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -63.073 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -681.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.397712 (E_RNA) where: Base-Base interactions energy: -485.759 where: short stacking energy: -209.565 Base-Backbone interact. energy: -0.508 local terms energy: -197.129981 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -677.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.120906 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -212.091 Base-Backbone interact. energy: -1.057 local terms energy: -192.749205 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -669.749380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.749380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.650846 (E_RNA) where: Base-Base interactions energy: -472.690 where: short stacking energy: -189.803 Base-Backbone interact. energy: -0.779 local terms energy: -198.181058 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -650.761300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.761300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.964197 (E_RNA) where: Base-Base interactions energy: -458.856 where: short stacking energy: -207.657 Base-Backbone interact. energy: -1.685 local terms energy: -190.424094 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -656.977856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.977856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.533393 (E_RNA) where: Base-Base interactions energy: -471.127 where: short stacking energy: -206.238 Base-Backbone interact. energy: -0.221 local terms energy: -188.185682 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -59.503 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: 242 Temperature: 1.200000 Total energy: -553.749321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021379 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.373 local terms energy: -187.638099 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.476 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -472.074866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.074866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.708912 (E_RNA) where: Base-Base interactions energy: -311.160 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.073 local terms energy: -161.476139 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -462.495110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737659 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.301 local terms energy: -145.862546 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -460.196848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.196848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.363394 (E_RNA) where: Base-Base interactions energy: -313.746 where: short stacking energy: -122.165 Base-Backbone interact. energy: 0.413 local terms energy: -148.030216 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -22.366 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -708.916953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.916953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.194671 (E_RNA) where: Base-Base interactions energy: -492.542 where: short stacking energy: -215.704 Base-Backbone interact. energy: -0.994 local terms energy: -217.658859 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -63.082 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -699.088351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.088351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.096464 (E_RNA) where: Base-Base interactions energy: -495.734 where: short stacking energy: -218.997 Base-Backbone interact. energy: -1.485 local terms energy: -204.877050 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -670.334591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.112119 (E_RNA) where: Base-Base interactions energy: -469.816 where: short stacking energy: -197.960 Base-Backbone interact. energy: 1.003 local terms energy: -203.298908 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -58.314 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -668.525832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.525832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.033917 (E_RNA) where: Base-Base interactions energy: -471.746 where: short stacking energy: -192.555 Base-Backbone interact. energy: -0.418 local terms energy: -197.869908 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -52.600 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -628.001224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.402986 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -186.542 Base-Backbone interact. energy: -0.934 local terms energy: -190.620860 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -640.057593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.057593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.560969 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.262 local terms energy: -192.797272 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -57.518 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.566087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850757 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.224 local terms energy: -167.818470 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 1.285 (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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -454.363702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.896076 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.564 local terms energy: -148.523135 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -466.154513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.154513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463654 (E_RNA) where: Base-Base interactions energy: -314.473 where: short stacking energy: -141.322 Base-Backbone interact. energy: 0.550 local terms energy: -152.540606 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -461.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573954 (E_RNA) where: Base-Base interactions energy: -314.393 where: short stacking energy: -128.238 Base-Backbone interact. energy: 0.333 local terms energy: -147.513809 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -703.381837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.381837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.157752 (E_RNA) where: Base-Base interactions energy: -489.601 where: short stacking energy: -218.749 Base-Backbone interact. energy: -1.392 local terms energy: -214.164284 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. 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: -705.254709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.254709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.075549 (E_RNA) where: Base-Base interactions energy: -492.610 where: short stacking energy: -216.839 Base-Backbone interact. energy: -1.047 local terms energy: -214.418545 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 2.821 (S_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: 244 Temperature: 1.000000 Total energy: -672.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.123401 (E_RNA) where: Base-Base interactions energy: -472.335 where: short stacking energy: -201.387 Base-Backbone interact. energy: -1.915 local terms energy: -200.873780 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -669.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.926488 (E_RNA) where: Base-Base interactions energy: -474.956 where: short stacking energy: -190.338 Base-Backbone interact. energy: -0.809 local terms energy: -195.160671 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.802 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: 244 Temperature: 1.100000 Total energy: -650.747560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.803945 (E_RNA) where: Base-Base interactions energy: -462.093 where: short stacking energy: -198.312 Base-Backbone interact. energy: -0.379 local terms energy: -190.331890 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -59.957 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -607.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.105481 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -180.963 Base-Backbone interact. energy: 1.354 local terms energy: -189.696225 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.533194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114862 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -186.763 Base-Backbone interact. energy: -0.492 local terms energy: -171.896772 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.486 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -485.302875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735495 (E_RNA) where: Base-Base interactions energy: -324.290 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.110 local terms energy: -161.335727 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -446.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671462 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -121.124 Base-Backbone interact. energy: 1.301 local terms energy: -145.334968 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -442.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.938965 (E_RNA) where: Base-Base interactions energy: -303.541 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.247 local terms energy: -140.645469 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -28.662 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -705.504199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.504199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.384881 (E_RNA) where: Base-Base interactions energy: -491.088 where: short stacking energy: -216.038 Base-Backbone interact. energy: -0.619 local terms energy: -215.677902 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -60.122 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -694.227950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.227950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.803107 (E_RNA) where: Base-Base interactions energy: -479.106 where: short stacking energy: -203.893 Base-Backbone interact. energy: -1.237 local terms energy: -216.460693 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 2.575 (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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -671.636667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.636667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.012568 (E_RNA) where: Base-Base interactions energy: -466.716 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.894 local terms energy: -205.403174 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -58.357 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -673.214464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.214464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.915931 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -195.317 Base-Backbone interact. energy: 0.988 local terms energy: -212.039381 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -654.843538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.843538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.395725 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -184.970 Base-Backbone interact. energy: -1.805 local terms energy: -200.171597 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 2.552 (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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.054107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615455 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.581 local terms energy: -177.521739 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.239 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -600.245435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.245435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318254 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -174.965 Base-Backbone interact. energy: 2.512 local terms energy: -176.071046 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -41.332 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: 245 Temperature: 1.250000 Total energy: -458.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810126 (E_RNA) where: Base-Base interactions energy: -320.558 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.100 local terms energy: -140.152845 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -448.180273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.180273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.212824 (E_RNA) where: Base-Base interactions energy: -306.064 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.278 local terms energy: -142.870433 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -27.691 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -443.010964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.010964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.326453 (E_RNA) where: Base-Base interactions energy: -292.397 where: short stacking energy: -116.605 Base-Backbone interact. energy: 0.937 local terms energy: -151.866470 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -706.353338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.353338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.273362 (E_RNA) where: Base-Base interactions energy: -486.693 where: short stacking energy: -205.003 Base-Backbone interact. energy: -0.530 local terms energy: -221.049705 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -61.734 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: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -693.264750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.264750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.113906 (E_RNA) where: Base-Base interactions energy: -483.935 where: short stacking energy: -211.848 Base-Backbone interact. energy: -0.892 local terms energy: -210.287479 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -684.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.140863 (E_RNA) where: Base-Base interactions energy: -484.131 where: short stacking energy: -209.050 Base-Backbone interact. energy: -0.682 local terms energy: -202.328395 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -63.186 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -678.525805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.525805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.739636 (E_RNA) where: Base-Base interactions energy: -476.749 where: short stacking energy: -209.351 Base-Backbone interact. energy: -0.354 local terms energy: -204.637228 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -661.096396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.096396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.275166 (E_RNA) where: Base-Base interactions energy: -463.780 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.609 local terms energy: -198.886142 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -57.398 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -586.613903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453650 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.244 local terms energy: -180.467923 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.487 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -596.826345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506846 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.214 local terms energy: -181.417701 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -470.379960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346667 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -142.803 Base-Backbone interact. energy: -1.953 local terms energy: -152.364882 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.686 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -459.250859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.250859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.415904 (E_RNA) where: Base-Base interactions energy: -318.085 where: short stacking energy: -134.642 Base-Backbone interact. energy: 0.009 local terms energy: -141.339315 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -441.708419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.708419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.887490 (E_RNA) where: Base-Base interactions energy: -290.382 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.377 local terms energy: -151.128642 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -703.217010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.200662 (E_RNA) where: Base-Base interactions energy: -500.417 where: short stacking energy: -221.160 Base-Backbone interact. energy: -0.194 local terms energy: -205.589044 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -62.401 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -696.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.725626 (E_RNA) where: Base-Base interactions energy: -490.261 where: short stacking energy: -212.832 Base-Backbone interact. energy: -0.788 local terms energy: -207.677387 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -57.746 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -661.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.229422 (E_RNA) where: Base-Base interactions energy: -475.255 where: short stacking energy: -195.514 Base-Backbone interact. energy: 0.201 local terms energy: -190.174496 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 3.344 (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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -677.699051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.699051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.788971 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -206.354 Base-Backbone interact. energy: 1.758 local terms energy: -212.094421 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -58.058 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -656.438890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.438890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.859360 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -196.607 Base-Backbone interact. energy: 0.216 local terms energy: -194.211720 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -609.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.159389 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -171.036 Base-Backbone interact. energy: -1.748 local terms energy: -190.449810 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -550.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278065 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.496 local terms energy: -181.213007 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -496.855349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916917 (E_RNA) where: Base-Base interactions energy: -342.219 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.100 local terms energy: -155.597321 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -44.827 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -461.711513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.442826 (E_RNA) where: Base-Base interactions energy: -312.215 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.689 local terms energy: -149.538945 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -462.661330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364945 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.353 local terms energy: -146.173408 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -36.048 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -704.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.468026 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -213.741 Base-Backbone interact. energy: -1.016 local terms energy: -220.267462 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -692.683964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.683964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.165695 (E_RNA) where: Base-Base interactions energy: -483.568 where: short stacking energy: -205.317 Base-Backbone interact. energy: -1.110 local terms energy: -210.487139 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -60.323 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -677.728249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.728249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.648123 (E_RNA) where: Base-Base interactions energy: -480.583 where: short stacking energy: -191.974 Base-Backbone interact. energy: -1.160 local terms energy: -197.905593 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -56.710 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -672.420163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.420163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.329733 (E_RNA) where: Base-Base interactions energy: -465.436 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.201 local terms energy: -209.692675 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -604.424490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641288 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -183.924 Base-Backbone interact. energy: -0.622 local terms energy: -178.908829 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -609.196229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876725 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -183.524 Base-Backbone interact. energy: -0.150 local terms energy: -184.230678 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 2.680 (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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -520.688136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.688136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113664 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.155 local terms energy: -183.351365 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -36.631 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -496.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731416 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.720 local terms energy: -147.157441 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -483.493290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898211 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -149.995 Base-Backbone interact. energy: 2.434 local terms energy: -156.747345 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -36.487 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -434.348614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.348614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.775453 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -120.646 Base-Backbone interact. energy: 0.601 local terms energy: -150.852252 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -713.612545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.089231 (E_RNA) where: Base-Base interactions energy: -511.292 where: short stacking energy: -217.500 Base-Backbone interact. energy: -0.437 local terms energy: -204.359718 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 2.477 (S_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: 249 Temperature: 0.950000 Total energy: -691.995127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.995127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.919105 (E_RNA) where: Base-Base interactions energy: -492.620 where: short stacking energy: -212.246 Base-Backbone interact. energy: -1.178 local terms energy: -201.121214 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 2.924 (S_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: 249 Temperature: 1.000000 Total energy: -669.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.423589 (E_RNA) where: Base-Base interactions energy: -479.558 where: short stacking energy: -197.567 Base-Backbone interact. energy: -1.952 local terms energy: -190.913518 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 2.955 (S_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: 249 Temperature: 1.050000 Total energy: -665.334870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.334870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.193366 (E_RNA) where: Base-Base interactions energy: -469.927 where: short stacking energy: -208.327 Base-Backbone interact. energy: 1.537 local terms energy: -198.803592 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -59.847 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -630.598460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.680393 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -192.490 Base-Backbone interact. energy: -0.241 local terms energy: -196.160297 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -597.860947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069405 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.046 local terms energy: -179.356266 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -513.955405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133063 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.633 local terms energy: -169.735039 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -35.956 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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -487.707623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.995496 (E_RNA) where: Base-Base interactions energy: -340.950 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.592 local terms energy: -146.454468 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -467.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.910072 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.447 local terms energy: -148.049553 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -24.591 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -446.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228777 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -141.388 Base-Backbone interact. energy: -1.425 local terms energy: -152.571906 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -720.937629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.937629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.469041 (E_RNA) where: Base-Base interactions energy: -503.618 where: short stacking energy: -222.129 Base-Backbone interact. energy: -0.374 local terms energy: -219.476222 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -688.877335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.877335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.187968 (E_RNA) where: Base-Base interactions energy: -481.545 where: short stacking energy: -223.218 Base-Backbone interact. energy: -0.864 local terms energy: -209.779421 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -671.148205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.148205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.935893 (E_RNA) where: Base-Base interactions energy: -477.529 where: short stacking energy: -209.831 Base-Backbone interact. energy: -0.531 local terms energy: -195.875406 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -663.056805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.105314 (E_RNA) where: Base-Base interactions energy: -480.846 where: short stacking energy: -204.348 Base-Backbone interact. energy: -1.267 local terms energy: -182.992749 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 2.049 (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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -623.506549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.506549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663894 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -201.636 Base-Backbone interact. energy: 1.270 local terms energy: -191.834846 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -606.614150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234113 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -189.084 Base-Backbone interact. energy: -0.349 local terms energy: -183.629068 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -47.699 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -511.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.320900 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.664 local terms energy: -160.854659 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -37.533 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -485.191046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.191046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.843234 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -138.827 Base-Backbone interact. energy: 2.863 local terms energy: -136.476594 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -452.930745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.930745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.404157 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -133.948 Base-Backbone interact. energy: 0.192 local terms energy: -153.697492 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -444.228766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.228766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.334696 (E_RNA) where: Base-Base interactions energy: -293.574 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.839 local terms energy: -149.922283 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -714.626556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.626556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.924461 (E_RNA) where: Base-Base interactions energy: -498.984 where: short stacking energy: -218.716 Base-Backbone interact. energy: 1.139 local terms energy: -220.079512 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -693.161700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.161700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.413832 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -214.583 Base-Backbone interact. energy: -0.454 local terms energy: -210.901826 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 3.252 (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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -672.045446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.045446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.075431 (E_RNA) where: Base-Base interactions energy: -470.552 where: short stacking energy: -199.722 Base-Backbone interact. energy: -0.744 local terms energy: -203.779271 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -630.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.418610 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.458 local terms energy: -199.993203 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -653.055127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.457880 (E_RNA) where: Base-Base interactions energy: -464.520 where: short stacking energy: -196.670 Base-Backbone interact. energy: 0.306 local terms energy: -191.244703 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -62.258 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -587.711522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371346 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -170.531 Base-Backbone interact. energy: 0.018 local terms energy: -190.900573 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -52.421 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -525.624080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764566 (E_RNA) where: Base-Base interactions energy: -349.192 where: short stacking energy: -149.097 Base-Backbone interact. energy: 0.452 local terms energy: -178.025147 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.694 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -501.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811051 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.445 local terms energy: -172.699977 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -33.290 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -492.765455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425476 (E_RNA) where: Base-Base interactions energy: -333.407 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.240 local terms energy: -159.778975 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -492.159757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.159757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597476 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.621 local terms energy: -142.559986 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -39.581 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -697.268387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.268387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165285 (E_RNA) where: Base-Base interactions energy: -490.958 where: short stacking energy: -210.491 Base-Backbone interact. energy: -0.117 local terms energy: -209.089774 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -692.820269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.820269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.496020 (E_RNA) where: Base-Base interactions energy: -491.093 where: short stacking energy: -213.678 Base-Backbone interact. energy: -0.977 local terms energy: -204.425514 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -682.749273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.749273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.637190 (E_RNA) where: Base-Base interactions energy: -480.437 where: short stacking energy: -207.238 Base-Backbone interact. energy: -0.579 local terms energy: -203.621415 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 1.888 (S_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: 252 Temperature: 1.050000 Total energy: -642.583422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.583422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.264940 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -183.598 Base-Backbone interact. energy: -0.289 local terms energy: -196.298341 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -53.007 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -675.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.363155 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.498 local terms energy: -197.641315 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 2.367 (S_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: -599.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567521 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -188.361 Base-Backbone interact. energy: -0.388 local terms energy: -188.040735 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -47.926 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -488.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.363446 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.318 local terms energy: -139.946759 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -489.980744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582416 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.875 local terms energy: -157.350885 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -460.407054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192103 (E_RNA) where: Base-Base interactions energy: -320.241 where: short stacking energy: -133.171 Base-Backbone interact. energy: 1.805 local terms energy: -143.756401 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 1.785 (S_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: 252 Temperature: 1.350000 Total energy: -430.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261562 (E_RNA) where: Base-Base interactions energy: -308.695 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.536 local terms energy: -123.030884 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -15.482 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -722.737825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.737825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.494779 (E_RNA) where: Base-Base interactions energy: -512.919 where: short stacking energy: -219.643 Base-Backbone interact. energy: -0.361 local terms energy: -212.214538 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -60.623 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -701.090381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.090381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.261608 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -212.391 Base-Backbone interact. energy: -0.382 local terms energy: -214.319613 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -59.193 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -696.673097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.673097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.842092 (E_RNA) where: Base-Base interactions energy: -495.004 where: short stacking energy: -224.303 Base-Backbone interact. energy: 0.460 local terms energy: -205.298517 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -676.491227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.165479 (E_RNA) where: Base-Base interactions energy: -470.857 where: short stacking energy: -199.055 Base-Backbone interact. energy: 3.505 local terms energy: -211.813572 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 2.674 (S_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: 253 Temperature: 1.100000 Total energy: -638.273140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.273140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935146 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -182.851 Base-Backbone interact. energy: -1.343 local terms energy: -206.375783 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -55.227 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: 253 Temperature: 1.150000 Total energy: -622.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361898 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -181.753 Base-Backbone interact. energy: -0.304 local terms energy: -190.867403 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -511.415429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.408474 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.686 local terms energy: -183.947683 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -41.036 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -495.930722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148302 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.528 local terms energy: -159.796733 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -466.011598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.523804 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.517 local terms energy: -139.553627 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 2.512 (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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -453.902823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.573426 (E_RNA) where: Base-Base interactions energy: -315.576 where: short stacking energy: -123.796 Base-Backbone interact. energy: -1.309 local terms energy: -137.688011 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -701.250518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.250518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.697013 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.413 local terms energy: -211.463069 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -61.024 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -700.488307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.488307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.512929 (E_RNA) where: Base-Base interactions energy: -485.806 where: short stacking energy: -206.099 Base-Backbone interact. energy: -1.279 local terms energy: -215.428036 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -58.071 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -694.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605511 (E_RNA) where: Base-Base interactions energy: -490.436 where: short stacking energy: -222.792 Base-Backbone interact. energy: 1.309 local terms energy: -208.477844 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -62.830 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -666.770055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.059091 (E_RNA) where: Base-Base interactions energy: -467.086 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.232 local terms energy: -200.741103 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -57.016 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -639.284839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.284839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.525395 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -201.623 Base-Backbone interact. energy: -0.646 local terms energy: -186.365542 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -602.703311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876714 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.204 local terms energy: -178.967102 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -504.586500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999995 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.712 local terms energy: -174.674577 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -37.794 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -489.573053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.573053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.800946 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.054 local terms energy: -165.929964 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -457.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087028 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.207 local terms energy: -143.595969 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -17.860 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -457.228434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.228434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399466 (E_RNA) where: Base-Base interactions energy: -315.428 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.800 local terms energy: -141.171731 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -697.403060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.403060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.892074 (E_RNA) where: Base-Base interactions energy: -495.451 where: short stacking energy: -214.194 Base-Backbone interact. energy: -1.058 local terms energy: -203.382994 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -61.706 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -696.007865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.007865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.828381 (E_RNA) where: Base-Base interactions energy: -491.754 where: short stacking energy: -225.547 Base-Backbone interact. energy: 0.164 local terms energy: -207.237871 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 2.821 (S_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: 255 Temperature: 1.000000 Total energy: -672.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.210356 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -205.449 Base-Backbone interact. energy: -0.316 local terms energy: -189.699333 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -54.543 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -675.580325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.580325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.114203 (E_RNA) where: Base-Base interactions energy: -467.520 where: short stacking energy: -205.667 Base-Backbone interact. energy: -0.330 local terms energy: -209.263452 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -62.420 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -626.338360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.338360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.368969 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.685 local terms energy: -186.390918 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -45.030 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -595.984677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258551 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.400 local terms energy: -177.950470 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -488.896739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823964 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.037 local terms energy: -159.754163 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.565 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -482.270779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050596 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.537 local terms energy: -161.364579 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -29.774 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -466.794552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.794552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.979627 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -147.114 Base-Backbone interact. energy: 1.203 local terms energy: -147.551979 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -445.387031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.387031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.766368 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.313 local terms energy: -139.792820 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -720.855449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.855449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.332397 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -226.336 Base-Backbone interact. energy: -0.021 local terms energy: -219.061328 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -698.377741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.374518 (E_RNA) where: Base-Base interactions energy: -488.058 where: short stacking energy: -210.558 Base-Backbone interact. energy: -0.164 local terms energy: -212.151826 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -55.642 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -663.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.409302 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -206.470 Base-Backbone interact. energy: -0.457 local terms energy: -198.556048 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -59.870 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -670.352649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642145 (E_RNA) where: Base-Base interactions energy: -471.159 where: short stacking energy: -201.734 Base-Backbone interact. energy: -1.322 local terms energy: -200.161327 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -627.239150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.239150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.784483 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -197.533 Base-Backbone interact. energy: -0.161 local terms energy: -187.625091 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -59.486 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -620.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.274597 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -180.222 Base-Backbone interact. energy: 2.960 local terms energy: -194.158095 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -47.698 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -483.272202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.837341 (E_RNA) where: Base-Base interactions energy: -327.253 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.611 local terms energy: -155.973585 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -462.100259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.964498 (E_RNA) where: Base-Base interactions energy: -308.656 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.718 local terms energy: -155.590183 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 2.864 (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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -443.113794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.469411 (E_RNA) where: Base-Base interactions energy: -305.826 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.963 local terms energy: -138.681012 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -29.061 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -447.877202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.049919 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -127.188 Base-Backbone interact. energy: -2.946 local terms energy: -140.212680 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -716.803126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.803126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084075 (E_RNA) where: Base-Base interactions energy: -504.379 where: short stacking energy: -222.017 Base-Backbone interact. energy: -0.310 local terms energy: -214.395249 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -691.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.648929 (E_RNA) where: Base-Base interactions energy: -472.754 where: short stacking energy: -200.134 Base-Backbone interact. energy: -0.800 local terms energy: -220.095353 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -672.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.659242 (E_RNA) where: Base-Base interactions energy: -483.293 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.931 local terms energy: -190.435680 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -664.270608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.270608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.880322 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -196.420 Base-Backbone interact. energy: -0.375 local terms energy: -198.315995 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -631.483904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.483904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.771771 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -192.015 Base-Backbone interact. energy: -1.339 local terms energy: -180.431606 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -602.982121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439325 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.248 local terms energy: -194.912551 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -510.921142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426877 (E_RNA) where: Base-Base interactions energy: -332.836 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.349 local terms energy: -178.939899 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -466.362311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.362311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.600919 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -146.757 Base-Backbone interact. energy: 1.189 local terms energy: -167.451927 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -474.163450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.163450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.374076 (E_RNA) where: Base-Base interactions energy: -304.929 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.785 local terms energy: -168.660036 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -432.325067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.325067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.777280 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -140.802 Base-Backbone interact. energy: -1.152 local terms energy: -124.992342 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.080 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -711.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.957214 (E_RNA) where: Base-Base interactions energy: -500.772 where: short stacking energy: -209.451 Base-Backbone interact. energy: -1.485 local terms energy: -211.699416 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. 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: -704.323375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.323375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.434720 (E_RNA) where: Base-Base interactions energy: -485.374 where: short stacking energy: -210.926 Base-Backbone interact. energy: -1.472 local terms energy: -220.589021 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 3.111 (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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -683.007711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.007711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.470850 (E_RNA) where: Base-Base interactions energy: -480.054 where: short stacking energy: -204.794 Base-Backbone interact. energy: -0.392 local terms energy: -204.023987 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -58.008 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -677.457709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.457709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.485535 (E_RNA) where: Base-Base interactions energy: -477.257 where: short stacking energy: -202.379 Base-Backbone interact. energy: -1.214 local terms energy: -201.015247 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 2.028 (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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -643.641168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.641168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.377784 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -187.396 Base-Backbone interact. energy: -2.290 local terms energy: -189.962245 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -48.443 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -583.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963233 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -168.549 Base-Backbone interact. energy: -1.756 local terms energy: -175.975612 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -472.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.232518 (E_RNA) where: Base-Base interactions energy: -312.933 where: short stacking energy: -134.170 Base-Backbone interact. energy: -1.210 local terms energy: -159.089478 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -26.998 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -501.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031660 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.356 local terms energy: -172.849530 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.037 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -448.702694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.711525 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.969 local terms energy: -150.666842 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -455.378223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.221132 (E_RNA) where: Base-Base interactions energy: -305.894 where: short stacking energy: -143.620 Base-Backbone interact. energy: 1.776 local terms energy: -153.103211 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -707.232674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.232674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630710 (E_RNA) where: Base-Base interactions energy: -501.559 where: short stacking energy: -210.017 Base-Backbone interact. energy: 0.054 local terms energy: -208.126126 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -60.624 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -684.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.074332 (E_RNA) where: Base-Base interactions energy: -472.962 where: short stacking energy: -207.517 Base-Backbone interact. energy: -1.143 local terms energy: -212.969367 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -57.433 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -708.783708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.783708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.041565 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -225.618 Base-Backbone interact. energy: -0.864 local terms energy: -200.632459 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 3.258 (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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -641.028850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.028850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.679735 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -182.716 Base-Backbone interact. energy: -0.162 local terms energy: -203.804082 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -54.318 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -659.605781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.605781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.525676 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -185.948 Base-Backbone interact. energy: 1.616 local terms energy: -194.965129 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -55.194 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.321634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953718 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.714 local terms energy: -161.790276 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -42.356 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -467.107836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.107836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799961 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -132.802 Base-Backbone interact. energy: 1.248 local terms energy: -155.911857 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -467.091667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.091667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823830 (E_RNA) where: Base-Base interactions energy: -308.583 where: short stacking energy: -131.948 Base-Backbone interact. energy: 0.582 local terms energy: -164.822060 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -453.190183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.190183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.672104 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -147.155 Base-Backbone interact. energy: -1.202 local terms energy: -140.902132 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -443.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.126828 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.654 local terms energy: -127.163914 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -719.090229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.090229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.964532 (E_RNA) where: Base-Base interactions energy: -508.685 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.396 local terms energy: -212.883259 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: 2.874 (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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -684.538112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.538112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.614310 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -223.462 Base-Backbone interact. energy: -0.361 local terms energy: -195.059429 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -60.247 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -676.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.066260 (E_RNA) where: Base-Base interactions energy: -479.025 where: short stacking energy: -206.193 Base-Backbone interact. energy: -0.257 local terms energy: -197.785110 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -52.865 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: 260 Temperature: 1.050000 Total energy: -658.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.140090 (E_RNA) where: Base-Base interactions energy: -470.967 where: short stacking energy: -206.295 Base-Backbone interact. energy: -0.216 local terms energy: -189.957044 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -634.951703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.951703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.318399 (E_RNA) where: Base-Base interactions energy: -451.007 where: short stacking energy: -181.997 Base-Backbone interact. energy: 0.837 local terms energy: -187.148796 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 2.367 (S_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: 260 Temperature: 1.150000 Total energy: -603.948788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239888 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -175.450 Base-Backbone interact. energy: -1.528 local terms energy: -185.879056 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -468.007953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.007953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507073 (E_RNA) where: Base-Base interactions energy: -312.276 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.263 local terms energy: -155.967208 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -511.905026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.905026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116120 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.335 local terms energy: -146.425654 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -472.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955922 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.571 local terms energy: -143.695618 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.478 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -438.126520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.514449 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -133.629 Base-Backbone interact. energy: 0.877 local terms energy: -133.061922 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -699.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.987903 (E_RNA) where: Base-Base interactions energy: -482.353 where: short stacking energy: -211.673 Base-Backbone interact. energy: 1.115 local terms energy: -220.750108 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -689.011484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.011484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.241504 (E_RNA) where: Base-Base interactions energy: -473.432 where: short stacking energy: -206.363 Base-Backbone interact. energy: -0.582 local terms energy: -217.227789 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -61.584 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -690.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.417568 (E_RNA) where: Base-Base interactions energy: -497.381 where: short stacking energy: -197.453 Base-Backbone interact. energy: -0.259 local terms energy: -193.778163 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -55.122 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -646.613790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.613790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.457841 (E_RNA) where: Base-Base interactions energy: -463.151 where: short stacking energy: -195.138 Base-Backbone interact. energy: -0.962 local terms energy: -184.344173 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 1.844 (S_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: -655.714157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.988429 (E_RNA) where: Base-Base interactions energy: -452.669 where: short stacking energy: -206.993 Base-Backbone interact. energy: -1.750 local terms energy: -202.569608 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -56.309 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -602.694452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084247 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -164.760 Base-Backbone interact. energy: -1.597 local terms energy: -189.470593 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -44.572 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -489.757968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.757968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.164205 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.128 local terms energy: -162.355557 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -496.931415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601086 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -137.214 Base-Backbone interact. energy: 0.044 local terms energy: -149.460839 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -27.747 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -439.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.606068 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.099 local terms energy: -165.328037 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -444.009782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.009782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248210 (E_RNA) where: Base-Base interactions energy: -291.564 where: short stacking energy: -123.843 Base-Backbone interact. energy: 0.704 local terms energy: -153.388039 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -22.618 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -706.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.548132 (E_RNA) where: Base-Base interactions energy: -498.494 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.381 local terms energy: -209.673096 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 2.454 (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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -698.557833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.557833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.318725 (E_RNA) where: Base-Base interactions energy: -503.236 where: short stacking energy: -211.267 Base-Backbone interact. energy: -1.407 local terms energy: -195.675136 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -58.293 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -675.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.527852 (E_RNA) where: Base-Base interactions energy: -483.434 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.642 local terms energy: -193.452786 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -659.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.700951 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.526 local terms energy: -203.152504 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -56.429 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -650.714427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.697234 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -194.169 Base-Backbone interact. energy: -0.961 local terms energy: -207.267452 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -57.099 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -602.468099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932631 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -178.299 Base-Backbone interact. energy: -1.086 local terms energy: -162.071641 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -516.836606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240263 (E_RNA) where: Base-Base interactions energy: -346.510 where: short stacking energy: -148.402 Base-Backbone interact. energy: -1.453 local terms energy: -169.276589 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -487.110747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.110747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.639868 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.041 local terms energy: -177.481977 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -34.175 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.256732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770767 (E_RNA) where: Base-Base interactions energy: -335.127 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.361 local terms energy: -168.282523 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -428.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.904291 (E_RNA) where: Base-Base interactions energy: -282.488 where: short stacking energy: -125.822 Base-Backbone interact. energy: 1.058 local terms energy: -148.474124 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -25.371 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: 263 Temperature: 0.900000 Total energy: -700.812810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.812810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.091437 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -206.069 Base-Backbone interact. energy: 0.338 local terms energy: -217.831429 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -58.121 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -690.637154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.637154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.434953 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -196.476 Base-Backbone interact. energy: -1.334 local terms energy: -208.712766 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 1.798 (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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -680.770100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.770100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.691574 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -206.584 Base-Backbone interact. energy: -1.036 local terms energy: -206.896110 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -59.896 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -661.920249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.209922 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -198.438 Base-Backbone interact. energy: 6.683 local terms energy: -198.580990 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -658.071794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.071794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.423382 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -202.757 Base-Backbone interact. energy: 0.990 local terms energy: -206.897667 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -61.648 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -599.008515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604143 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -176.760 Base-Backbone interact. energy: 1.552 local terms energy: -180.073573 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -503.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042400 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -134.558 Base-Backbone interact. energy: -1.257 local terms energy: -158.714749 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -472.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440207 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -156.139 Base-Backbone interact. energy: -1.290 local terms energy: -149.919451 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -449.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.213048 (E_RNA) where: Base-Base interactions energy: -303.331 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.667 local terms energy: -147.215340 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -25.767 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -437.183620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.183620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.554709 (E_RNA) where: Base-Base interactions energy: -294.612 where: short stacking energy: -121.933 Base-Backbone interact. energy: 0.131 local terms energy: -143.073680 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -696.917561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.917561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.008729 (E_RNA) where: Base-Base interactions energy: -479.305 where: short stacking energy: -192.918 Base-Backbone interact. energy: -1.528 local terms energy: -218.176157 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -55.130 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -687.508662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.570093 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -200.871 Base-Backbone interact. energy: -0.313 local terms energy: -214.703741 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 3.061 (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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -675.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.224860 (E_RNA) where: Base-Base interactions energy: -470.304 where: short stacking energy: -195.726 Base-Backbone interact. energy: -2.089 local terms energy: -205.832394 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -55.954 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -672.696516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.696516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.428536 (E_RNA) where: Base-Base interactions energy: -470.602 where: short stacking energy: -191.655 Base-Backbone interact. energy: -1.250 local terms energy: -202.575719 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -57.047 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -654.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.532999 (E_RNA) where: Base-Base interactions energy: -454.640 where: short stacking energy: -207.377 Base-Backbone interact. energy: -0.215 local terms energy: -201.677884 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -59.779 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -579.583231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111046 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.657 local terms energy: -188.255693 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.408 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: 264 Temperature: 1.200000 Total energy: -511.571474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.571474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832544 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.379 local terms energy: -153.232962 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.230271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.230271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979056 (E_RNA) where: Base-Base interactions energy: -330.260 where: short stacking energy: -156.853 Base-Backbone interact. energy: 0.048 local terms energy: -174.766270 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -443.261100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.261100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.839371 (E_RNA) where: Base-Base interactions energy: -292.446 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.623 local terms energy: -150.770096 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -443.625691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.625691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.154002 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.356 local terms energy: -137.424887 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -693.152833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.152833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.228236 (E_RNA) where: Base-Base interactions energy: -486.911 where: short stacking energy: -206.949 Base-Backbone interact. energy: -0.883 local terms energy: -207.434559 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -55.807 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -695.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.262712 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -208.038 Base-Backbone interact. energy: -1.397 local terms energy: -202.642398 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 3.186 (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: 265 Temperature: 1.000000 Total energy: -673.221636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.512663 (E_RNA) where: Base-Base interactions energy: -466.603 where: short stacking energy: -198.673 Base-Backbone interact. energy: -0.293 local terms energy: -208.616679 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -53.321 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -664.363050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.363050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.181606 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.496 local terms energy: -195.460786 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -647.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.339613 (E_RNA) where: Base-Base interactions energy: -452.184 where: short stacking energy: -189.400 Base-Backbone interact. energy: 0.774 local terms energy: -197.930340 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -55.427 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.879406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789101 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.943 local terms energy: -177.867079 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -51.852 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -517.642632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754044 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -148.264 Base-Backbone interact. energy: 0.528 local terms energy: -178.383376 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.941822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055505 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -149.212 Base-Backbone interact. energy: 0.190 local terms energy: -168.816441 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -467.630126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666503 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.786 local terms energy: -147.910004 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -31.776 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -456.115722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.115722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525988 (E_RNA) where: Base-Base interactions energy: -297.577 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.177 local terms energy: -161.772473 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 3.410 (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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -702.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.620074 (E_RNA) where: Base-Base interactions energy: -491.853 where: short stacking energy: -202.709 Base-Backbone interact. energy: -0.617 local terms energy: -212.150474 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -60.187 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -678.849222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.849222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.457938 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.740 local terms energy: -202.791017 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -685.438908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.438908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.898427 (E_RNA) where: Base-Base interactions energy: -480.957 where: short stacking energy: -198.784 Base-Backbone interact. energy: -0.314 local terms energy: -204.626997 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -57.891 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -662.273393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.273393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.507712 (E_RNA) where: Base-Base interactions energy: -467.198 where: short stacking energy: -202.643 Base-Backbone interact. energy: -0.860 local terms energy: -196.449358 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -60.630 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -658.698536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.698536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.451848 (E_RNA) where: Base-Base interactions energy: -462.711 where: short stacking energy: -201.469 Base-Backbone interact. energy: 1.128 local terms energy: -199.869272 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -591.694061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678229 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.544 local terms energy: -188.838075 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -47.210 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -499.170612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.170612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.001836 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -141.186 Base-Backbone interact. energy: 2.102 local terms energy: -182.702907 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -35.603 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -512.317912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535870 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -154.325 Base-Backbone interact. energy: 0.130 local terms energy: -152.849663 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -457.717158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.717158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.212483 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -138.168 Base-Backbone interact. energy: 1.347 local terms energy: -144.679805 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -447.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.046653 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.183 local terms energy: -149.256358 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -694.452572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.452572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.865789 (E_RNA) where: Base-Base interactions energy: -483.962 where: short stacking energy: -201.940 Base-Backbone interact. energy: -0.609 local terms energy: -212.295247 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -693.264886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.182405 (E_RNA) where: Base-Base interactions energy: -484.543 where: short stacking energy: -215.240 Base-Backbone interact. energy: -1.774 local terms energy: -207.865280 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -59.832 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -674.463028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.463028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.390106 (E_RNA) where: Base-Base interactions energy: -482.899 where: short stacking energy: -200.624 Base-Backbone interact. energy: -0.387 local terms energy: -194.104470 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -56.240 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -668.117016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.117016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.811145 (E_RNA) where: Base-Base interactions energy: -471.315 where: short stacking energy: -209.196 Base-Backbone interact. energy: -0.762 local terms energy: -198.733799 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -656.946890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.307805 (E_RNA) where: Base-Base interactions energy: -463.854 where: short stacking energy: -212.787 Base-Backbone interact. energy: -1.093 local terms energy: -195.360427 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -590.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955304 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.412 local terms energy: -175.217917 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.995 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -522.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379122 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.119 local terms energy: -168.803044 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -520.731167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.731167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961687 (E_RNA) where: Base-Base interactions energy: -337.631 where: short stacking energy: -154.285 Base-Backbone interact. energy: 0.280 local terms energy: -183.610759 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -454.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150964 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -131.655 Base-Backbone interact. energy: 1.972 local terms energy: -163.902994 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -28.843 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -445.263667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228569 (E_RNA) where: Base-Base interactions energy: -299.466 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.281 local terms energy: -149.481384 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -714.799064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.799064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.515237 (E_RNA) where: Base-Base interactions energy: -500.841 where: short stacking energy: -215.050 Base-Backbone interact. energy: -0.723 local terms energy: -213.951238 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -59.359 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -697.084923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.084923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.739800 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -206.851 Base-Backbone interact. energy: -0.932 local terms energy: -210.320246 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -675.449681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.449681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.690996 (E_RNA) where: Base-Base interactions energy: -469.914 where: short stacking energy: -204.935 Base-Backbone interact. energy: -0.461 local terms energy: -207.316235 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -63.093 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -663.219944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.219944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.717564 (E_RNA) where: Base-Base interactions energy: -466.115 where: short stacking energy: -207.088 Base-Backbone interact. energy: -0.118 local terms energy: -199.483853 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -655.908399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.335913 (E_RNA) where: Base-Base interactions energy: -465.635 where: short stacking energy: -196.623 Base-Backbone interact. energy: -0.792 local terms energy: -192.908227 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 3.428 (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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -565.965683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.965683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307463 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.011 local terms energy: -161.640375 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -502.150086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.570992 (E_RNA) where: Base-Base interactions energy: -332.676 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.429 local terms energy: -169.465915 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -479.028254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.028254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.793786 (E_RNA) where: Base-Base interactions energy: -322.903 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.033 local terms energy: -158.858144 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -448.955440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.132363 (E_RNA) where: Base-Base interactions energy: -305.914 where: short stacking energy: -132.527 Base-Backbone interact. energy: 0.155 local terms energy: -145.372528 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -21.304 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -428.780179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.780179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.833308 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -136.479 Base-Backbone interact. energy: 1.118 local terms energy: -135.418307 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -707.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.585414 (E_RNA) where: Base-Base interactions energy: -489.439 where: short stacking energy: -211.177 Base-Backbone interact. energy: -0.892 local terms energy: -218.254652 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -701.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.784573 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -215.277 Base-Backbone interact. energy: -1.124 local terms energy: -205.638808 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -57.807 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -674.170110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.170110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760599 (E_RNA) where: Base-Base interactions energy: -473.245 where: short stacking energy: -201.266 Base-Backbone interact. energy: 0.141 local terms energy: -202.656652 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -56.448 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -659.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923000 (E_RNA) where: Base-Base interactions energy: -467.608 where: short stacking energy: -197.786 Base-Backbone interact. energy: -0.910 local terms energy: -193.405498 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -657.297331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.297331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.079126 (E_RNA) where: Base-Base interactions energy: -469.650 where: short stacking energy: -199.890 Base-Backbone interact. energy: -0.751 local terms energy: -188.678440 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -55.008 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -589.230721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477794 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.813 local terms energy: -189.293561 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -523.863627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666610 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.039 local terms energy: -178.435154 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.803 (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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -478.070220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027785 (E_RNA) where: Base-Base interactions energy: -318.379 where: short stacking energy: -133.292 Base-Backbone interact. energy: 0.851 local terms energy: -163.499688 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 2.958 (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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -491.393328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.393328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.766845 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -136.904 Base-Backbone interact. energy: 0.061 local terms energy: -164.912334 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -35.249 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -435.806336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.806336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.817883 (E_RNA) where: Base-Base interactions energy: -299.576 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.879 local terms energy: -137.363012 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -20.379 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -688.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.993518 (E_RNA) where: Base-Base interactions energy: -473.177 where: short stacking energy: -201.548 Base-Backbone interact. energy: -2.081 local terms energy: -215.735492 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -60.903 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -702.384708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.384708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.104349 (E_RNA) where: Base-Base interactions energy: -482.890 where: short stacking energy: -205.897 Base-Backbone interact. energy: -0.397 local terms energy: -219.817969 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -663.307211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.307211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.009596 (E_RNA) where: Base-Base interactions energy: -464.803 where: short stacking energy: -192.815 Base-Backbone interact. energy: -0.174 local terms energy: -201.033237 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 2.702 (S_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: -661.268775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165469 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -200.814 Base-Backbone interact. energy: 0.165 local terms energy: -200.166639 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 2.897 (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: 270 Temperature: 1.100000 Total energy: -659.934827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.934827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.299744 (E_RNA) where: Base-Base interactions energy: -457.859 where: short stacking energy: -202.248 Base-Backbone interact. energy: -1.377 local terms energy: -203.063874 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -600.447662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665937 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.800 local terms energy: -170.587653 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -484.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.203986 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.416 local terms energy: -162.178651 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -31.779 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -472.709801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579348 (E_RNA) where: Base-Base interactions energy: -313.566 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.435 local terms energy: -160.578513 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.870 (S_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: 270 Temperature: 1.300000 Total energy: -441.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.902218 (E_RNA) where: Base-Base interactions energy: -298.795 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.313 local terms energy: -143.793516 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -21.660 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -442.471757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.471757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.321890 (E_RNA) where: Base-Base interactions energy: -295.993 where: short stacking energy: -124.550 Base-Backbone interact. energy: 2.885 local terms energy: -153.213996 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -690.460360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.757671 (E_RNA) where: Base-Base interactions energy: -482.654 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.776 local terms energy: -209.327564 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 2.297 (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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -699.550156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.550156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.399830 (E_RNA) where: Base-Base interactions energy: -483.848 where: short stacking energy: -208.774 Base-Backbone interact. energy: -0.631 local terms energy: -215.920490 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -62.323 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -674.747547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.747547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.363574 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.508 local terms energy: -201.670092 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 3.616 (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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -673.035791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.035791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.519360 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -200.031 Base-Backbone interact. energy: 0.188 local terms energy: -201.794071 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -58.550 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -655.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.982955 (E_RNA) where: Base-Base interactions energy: -455.942 where: short stacking energy: -194.305 Base-Backbone interact. energy: -0.105 local terms energy: -200.935858 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -61.209 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -600.223101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853366 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -188.422 Base-Backbone interact. energy: 0.591 local terms energy: -164.977480 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -46.760 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -477.397143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.397143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.673697 (E_RNA) where: Base-Base interactions energy: -334.659 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.162 local terms energy: -142.853196 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -489.469441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.469441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845244 (E_RNA) where: Base-Base interactions energy: -323.345 where: short stacking energy: -146.883 Base-Backbone interact. energy: 1.328 local terms energy: -168.828883 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -45.597 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -453.894541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.884659 (E_RNA) where: Base-Base interactions energy: -303.373 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.244 local terms energy: -152.267147 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -31.745 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -469.875113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.708148 (E_RNA) where: Base-Base interactions energy: -335.746 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.509 local terms energy: -135.453525 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -29.438 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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -716.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.666592 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -208.315 Base-Backbone interact. energy: -0.033 local terms energy: -215.242505 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -54.576 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -691.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.216197 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -195.143 Base-Backbone interact. energy: -0.416 local terms energy: -214.104560 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -59.886 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: 272 Temperature: 1.000000 Total energy: -670.553571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.553571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.959035 (E_RNA) where: Base-Base interactions energy: -470.404 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.823 local terms energy: -201.732534 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -670.378268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.378268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.844909 (E_RNA) where: Base-Base interactions energy: -477.119 where: short stacking energy: -208.771 Base-Backbone interact. energy: -0.941 local terms energy: -195.784860 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 3.467 (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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -638.444658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.444658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869561 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -194.415 Base-Backbone interact. energy: -0.504 local terms energy: -185.977352 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -591.148464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844897 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -167.291 Base-Backbone interact. energy: -1.092 local terms energy: -185.293700 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -490.810748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690896 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.298 local terms energy: -166.131386 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -38.785 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -452.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.505893 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.734 local terms energy: -155.688555 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -459.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728039 (E_RNA) where: Base-Base interactions energy: -298.807 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.282 local terms energy: -161.639025 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -35.063 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -460.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345545 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.305 local terms energy: -155.539210 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -34.958 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -718.840397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.840397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.138871 (E_RNA) where: Base-Base interactions energy: -501.951 where: short stacking energy: -216.941 Base-Backbone interact. energy: -0.547 local terms energy: -216.641503 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -701.327846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.327846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.383249 (E_RNA) where: Base-Base interactions energy: -489.157 where: short stacking energy: -213.722 Base-Backbone interact. energy: -0.324 local terms energy: -212.901546 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -65.557 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -677.933937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.933937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.525321 (E_RNA) where: Base-Base interactions energy: -476.277 where: short stacking energy: -203.022 Base-Backbone interact. energy: 0.224 local terms energy: -204.471934 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -664.863370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.863370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.526157 (E_RNA) where: Base-Base interactions energy: -470.351 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.335 local terms energy: -196.840206 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 2.663 (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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -658.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.562047 (E_RNA) where: Base-Base interactions energy: -466.692 where: short stacking energy: -200.419 Base-Backbone interact. energy: -0.990 local terms energy: -192.880089 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 1.850 (S_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: 273 Temperature: 1.150000 Total energy: -620.418987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.418987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.880082 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.039 local terms energy: -186.208213 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.445 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -524.521040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.521040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.712168 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.268 local terms energy: -170.250798 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -479.317360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.257989 (E_RNA) where: Base-Base interactions energy: -321.134 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.541 local terms energy: -159.582773 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 1.941 (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: 273 Temperature: 1.300000 Total energy: -455.558136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422033 (E_RNA) where: Base-Base interactions energy: -302.105 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.973 local terms energy: -154.343633 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -38.104 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -461.603350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331471 (E_RNA) where: Base-Base interactions energy: -313.864 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.737 local terms energy: -149.730642 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -708.718199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.173943 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -212.355 Base-Backbone interact. energy: -0.688 local terms energy: -212.735994 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -702.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.555405 (E_RNA) where: Base-Base interactions energy: -491.422 where: short stacking energy: -208.216 Base-Backbone interact. energy: 1.586 local terms energy: -213.720210 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -59.068 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -684.523316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.523316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.276127 (E_RNA) where: Base-Base interactions energy: -478.389 where: short stacking energy: -203.395 Base-Backbone interact. energy: -1.239 local terms energy: -206.648095 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 1.753 (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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -666.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.704472 (E_RNA) where: Base-Base interactions energy: -470.233 where: short stacking energy: -198.125 Base-Backbone interact. energy: -0.505 local terms energy: -197.965853 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -55.355 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -651.043268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.043268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.917067 (E_RNA) where: Base-Base interactions energy: -450.630 where: short stacking energy: -209.817 Base-Backbone interact. energy: -0.475 local terms energy: -201.811766 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -53.240 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -636.730018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.730018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.284990 (E_RNA) where: Base-Base interactions energy: -456.025 where: short stacking energy: -194.278 Base-Backbone interact. energy: 2.132 local terms energy: -185.392489 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.462 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -481.861819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628385 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.167 local terms energy: -165.641003 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -35.179 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -469.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.350565 (E_RNA) where: Base-Base interactions energy: -312.359 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.227 local terms energy: -157.764753 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -37.613 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -466.491440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.226623 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.351 local terms energy: -153.971433 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -29.673 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -468.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.262268 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -140.580 Base-Backbone interact. energy: 2.210 local terms energy: -176.882202 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -30.284 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -707.668578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.668578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.969269 (E_RNA) where: Base-Base interactions energy: -496.090 where: short stacking energy: -209.129 Base-Backbone interact. energy: -0.618 local terms energy: -211.261769 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -695.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.528355 (E_RNA) where: Base-Base interactions energy: -481.008 where: short stacking energy: -197.169 Base-Backbone interact. energy: -1.238 local terms energy: -213.282173 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -686.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.814086 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -213.439 Base-Backbone interact. energy: -0.194 local terms energy: -215.850908 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -674.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.081179 (E_RNA) where: Base-Base interactions energy: -474.400 where: short stacking energy: -209.088 Base-Backbone interact. energy: 0.449 local terms energy: -203.130272 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -58.860 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -613.969567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.969567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.336675 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.355 local terms energy: -192.784709 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -656.577117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.577117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.664332 (E_RNA) where: Base-Base interactions energy: -471.542 where: short stacking energy: -211.609 Base-Backbone interact. energy: -0.055 local terms energy: -188.067520 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -490.604373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976409 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.941 local terms energy: -158.126157 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -502.051769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.051769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120216 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -152.943 Base-Backbone interact. energy: 1.581 local terms energy: -156.939820 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -451.337906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.337906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408778 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -120.551 Base-Backbone interact. energy: 0.884 local terms energy: -157.127886 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 3.071 (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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -451.352569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.546571 (E_RNA) where: Base-Base interactions energy: -307.113 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.333 local terms energy: -147.099867 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -703.574555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.574555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.574726 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -202.033 Base-Backbone interact. energy: -0.836 local terms energy: -214.459838 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -55.154 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -702.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.992779 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.606 local terms energy: -213.836178 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -59.553 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -671.837458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.665957 (E_RNA) where: Base-Base interactions energy: -478.398 where: short stacking energy: -205.471 Base-Backbone interact. energy: -1.449 local terms energy: -193.819060 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 1.828 (S_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: 276 Temperature: 1.050000 Total energy: -649.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.697087 (E_RNA) where: Base-Base interactions energy: -457.869 where: short stacking energy: -193.570 Base-Backbone interact. energy: 3.593 local terms energy: -197.421087 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -55.394 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -650.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.516254 (E_RNA) where: Base-Base interactions energy: -460.761 where: short stacking energy: -198.000 Base-Backbone interact. energy: -0.680 local terms energy: -192.075770 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 2.682 (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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -607.815423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.298003 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.604 local terms energy: -176.630978 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 3.483 (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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -488.244159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788319 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.198 local terms energy: -155.593950 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -474.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.753644 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.902 local terms energy: -155.780852 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -465.247723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.000552 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.238 local terms energy: -152.838224 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 2.753 (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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -434.133048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.133048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.756384 (E_RNA) where: Base-Base interactions energy: -289.641 where: short stacking energy: -131.455 Base-Backbone interact. energy: 0.520 local terms energy: -145.634844 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.140 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -703.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.947099 (E_RNA) where: Base-Base interactions energy: -490.071 where: short stacking energy: -199.814 Base-Backbone interact. energy: -1.028 local terms energy: -212.848166 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -57.572 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -714.088863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.088863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.266088 (E_RNA) where: Base-Base interactions energy: -502.579 where: short stacking energy: -207.860 Base-Backbone interact. energy: -0.486 local terms energy: -211.201443 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -684.476815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.476815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.692112 (E_RNA) where: Base-Base interactions energy: -488.053 where: short stacking energy: -202.279 Base-Backbone interact. energy: -0.556 local terms energy: -198.082773 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -55.858 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -677.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.739451 (E_RNA) where: Base-Base interactions energy: -479.778 where: short stacking energy: -197.822 Base-Backbone interact. energy: -0.421 local terms energy: -200.540768 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -51.303 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -642.925121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.925121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.893236 (E_RNA) where: Base-Base interactions energy: -456.096 where: short stacking energy: -201.923 Base-Backbone interact. energy: -0.539 local terms energy: -188.259031 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -55.879 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -607.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082203 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -184.894 Base-Backbone interact. energy: -0.731 local terms energy: -177.531039 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.852 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -485.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.141077 (E_RNA) where: Base-Base interactions energy: -319.059 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.736 local terms energy: -166.346568 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -475.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.905212 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -146.299 Base-Backbone interact. energy: -1.161 local terms energy: -136.453740 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -462.001595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.001595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.189607 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.822 local terms energy: -153.182841 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -433.787184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.787184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.317842 (E_RNA) where: Base-Base interactions energy: -290.622 where: short stacking energy: -120.397 Base-Backbone interact. energy: 0.411 local terms energy: -144.106561 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -700.513793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.513793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.771925 (E_RNA) where: Base-Base interactions energy: -484.560 where: short stacking energy: -207.348 Base-Backbone interact. energy: -1.643 local terms energy: -214.569308 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -698.312384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.312384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.918831 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -198.938 Base-Backbone interact. energy: -0.713 local terms energy: -208.891900 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -58.907 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -680.193952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.193952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.838679 (E_RNA) where: Base-Base interactions energy: -474.475 where: short stacking energy: -208.956 Base-Backbone interact. energy: -0.078 local terms energy: -208.285653 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -667.181395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.181395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.671750 (E_RNA) where: Base-Base interactions energy: -478.650 where: short stacking energy: -198.651 Base-Backbone interact. energy: -1.350 local terms energy: -189.671932 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -53.256 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: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -623.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822473 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -184.670 Base-Backbone interact. energy: 0.084 local terms energy: -195.027243 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -52.396 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -602.662620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575870 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -184.582 Base-Backbone interact. energy: -1.381 local terms energy: -163.082895 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -44.213 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -497.735336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123218 (E_RNA) where: Base-Base interactions energy: -345.869 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.770 local terms energy: -151.484218 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -470.701011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.382125 (E_RNA) where: Base-Base interactions energy: -314.797 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.007 local terms energy: -156.577517 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.536 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -483.015305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.015305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488605 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -151.445 Base-Backbone interact. energy: 1.094 local terms energy: -163.068746 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -431.938856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.938856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.359808 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.628 local terms energy: -129.671545 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -709.863754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.863754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.551030 (E_RNA) where: Base-Base interactions energy: -483.062 where: short stacking energy: -214.127 Base-Backbone interact. energy: -0.710 local terms energy: -226.778778 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -63.767 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -692.314684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.314684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692046 (E_RNA) where: Base-Base interactions energy: -482.808 where: short stacking energy: -215.653 Base-Backbone interact. energy: -0.355 local terms energy: -210.528912 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -62.687 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -693.884323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.884323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.396529 (E_RNA) where: Base-Base interactions energy: -477.461 where: short stacking energy: -205.657 Base-Backbone interact. energy: -0.657 local terms energy: -217.278404 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -52.694 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -642.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.076907 (E_RNA) where: Base-Base interactions energy: -455.251 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.487 local terms energy: -188.338695 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 1.431 (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: 279 Temperature: 1.100000 Total energy: -652.646658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.646658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.013771 (E_RNA) where: Base-Base interactions energy: -463.868 where: short stacking energy: -193.841 Base-Backbone interact. energy: 0.003 local terms energy: -191.149446 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 2.367 (S_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: 279 Temperature: 1.150000 Total energy: -598.342136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.758534 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.573 local terms energy: -188.236902 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 3.416 (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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -505.486761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.486761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736987 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -144.934 Base-Backbone interact. energy: -1.204 local terms energy: -177.787714 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -517.594459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.594459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134779 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -148.626 Base-Backbone interact. energy: 0.315 local terms energy: -179.984433 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.345 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -454.889311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.078637 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -128.279 Base-Backbone interact. energy: -1.110 local terms energy: -155.238453 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -437.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.973355 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -124.951 Base-Backbone interact. energy: -1.179 local terms energy: -151.234715 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -706.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.912219 (E_RNA) where: Base-Base interactions energy: -496.703 where: short stacking energy: -217.408 Base-Backbone interact. energy: -0.572 local terms energy: -210.636875 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -57.967 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -693.053293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.053293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.187878 (E_RNA) where: Base-Base interactions energy: -471.923 where: short stacking energy: -207.324 Base-Backbone interact. energy: -1.010 local terms energy: -220.254497 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -682.845221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.845221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.366873 (E_RNA) where: Base-Base interactions energy: -476.417 where: short stacking energy: -198.311 Base-Backbone interact. energy: -0.342 local terms energy: -206.607857 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -628.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.554893 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -199.245 Base-Backbone interact. energy: 3.547 local terms energy: -196.553110 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -661.997697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.997697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.029576 (E_RNA) where: Base-Base interactions energy: -480.157 where: short stacking energy: -203.351 Base-Backbone interact. energy: -1.059 local terms energy: -182.813424 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -603.241577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.241577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271030 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -183.964 Base-Backbone interact. energy: -0.183 local terms energy: -175.576131 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.808 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.379665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610599 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.684 local terms energy: -170.478845 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -489.299934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.299934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487529 (E_RNA) where: Base-Base interactions energy: -334.331 where: short stacking energy: -150.103 Base-Backbone interact. energy: 0.104 local terms energy: -155.260436 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -449.211583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.211583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153629 (E_RNA) where: Base-Base interactions energy: -297.620 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.803 local terms energy: -153.731368 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -25.554 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -444.156557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.464323 (E_RNA) where: Base-Base interactions energy: -280.203 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.050 local terms energy: -165.211183 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -24.628 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -711.139107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.139107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.317961 (E_RNA) where: Base-Base interactions energy: -489.471 where: short stacking energy: -212.783 Base-Backbone interact. energy: -1.809 local terms energy: -222.037852 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -59.410 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -700.765965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.765965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.591436 (E_RNA) where: Base-Base interactions energy: -488.241 where: short stacking energy: -209.911 Base-Backbone interact. energy: -0.978 local terms energy: -212.372112 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -62.123 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -673.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.380934 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -205.303 Base-Backbone interact. energy: -0.427 local terms energy: -199.496008 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -56.697 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -658.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.089225 (E_RNA) where: Base-Base interactions energy: -472.073 where: short stacking energy: -204.999 Base-Backbone interact. energy: -0.758 local terms energy: -188.257845 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -53.714 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -637.166005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.166005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.807086 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -209.375 Base-Backbone interact. energy: -0.061 local terms energy: -186.618890 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -56.526 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -595.699491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748509 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.611 local terms energy: -170.845705 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 2.049 (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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -566.916393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850388 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.355 local terms energy: -155.658889 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -467.459897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558241 (E_RNA) where: Base-Base interactions energy: -298.696 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.647 local terms energy: -168.215165 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -446.552284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.756078 (E_RNA) where: Base-Base interactions energy: -309.887 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.069 local terms energy: -136.800482 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -430.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.177163 (E_RNA) where: Base-Base interactions energy: -285.632 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.541 local terms energy: -145.003695 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -716.033319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.994654 (E_RNA) where: Base-Base interactions energy: -506.846 where: short stacking energy: -222.851 Base-Backbone interact. energy: -0.275 local terms energy: -210.873790 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 1.961 (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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -700.925350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.228053 (E_RNA) where: Base-Base interactions energy: -493.592 where: short stacking energy: -207.015 Base-Backbone interact. energy: -1.300 local terms energy: -206.335593 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -60.678 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -683.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.365148 (E_RNA) where: Base-Base interactions energy: -481.298 where: short stacking energy: -201.514 Base-Backbone interact. energy: -2.195 local terms energy: -202.872865 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -657.277277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745278 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -205.490 Base-Backbone interact. energy: -0.142 local terms energy: -192.771755 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -611.571573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.309659 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -178.469 Base-Backbone interact. energy: -1.254 local terms energy: -185.654096 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -52.294 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -617.575925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.575925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.923611 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -192.248 Base-Backbone interact. energy: -0.333 local terms energy: -182.687991 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -529.612517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.273016 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.310 local terms energy: -164.527225 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -459.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044231 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -141.382 Base-Backbone interact. energy: 0.309 local terms energy: -147.296364 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -464.821861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.821861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735252 (E_RNA) where: Base-Base interactions energy: -317.731 where: short stacking energy: -140.508 Base-Backbone interact. energy: -1.142 local terms energy: -146.861502 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -34.184 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.209503 (E_RNA) where: Base-Base interactions energy: -312.951 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.558 local terms energy: -152.701215 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -708.674278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.674278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.910655 (E_RNA) where: Base-Base interactions energy: -495.590 where: short stacking energy: -215.140 Base-Backbone interact. energy: -0.179 local terms energy: -216.141270 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -691.929058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.929058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.775824 (E_RNA) where: Base-Base interactions energy: -490.738 where: short stacking energy: -202.679 Base-Backbone interact. energy: -2.045 local terms energy: -200.992722 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -52.827 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -687.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.178795 (E_RNA) where: Base-Base interactions energy: -483.924 where: short stacking energy: -203.822 Base-Backbone interact. energy: -0.821 local terms energy: -203.433881 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -668.661850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.926458 (E_RNA) where: Base-Base interactions energy: -477.015 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.543 local terms energy: -191.368803 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -655.107720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.107720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.234496 (E_RNA) where: Base-Base interactions energy: -470.609 where: short stacking energy: -206.758 Base-Backbone interact. energy: -0.678 local terms energy: -186.946958 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -584.681276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693589 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.540 local terms energy: -171.936755 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.000 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -540.586816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511395 (E_RNA) where: Base-Base interactions energy: -381.130 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.255 local terms energy: -161.636533 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -44.376 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -473.534358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592721 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.750 local terms energy: -155.092953 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 2.058 (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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -453.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526760 (E_RNA) where: Base-Base interactions energy: -296.633 where: short stacking energy: -122.972 Base-Backbone interact. energy: -1.407 local terms energy: -156.486906 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -27.001 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -428.180134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.180134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284020 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.289 local terms energy: -154.478790 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -714.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.767419 (E_RNA) where: Base-Base interactions energy: -505.419 where: short stacking energy: -221.388 Base-Backbone interact. energy: -0.879 local terms energy: -210.469296 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -60.082 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: 284 Temperature: 0.950000 Total energy: -678.466287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.466287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.634772 (E_RNA) where: Base-Base interactions energy: -474.287 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.634 local terms energy: -205.713605 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -675.070535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.070535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329131 (E_RNA) where: Base-Base interactions energy: -473.049 where: short stacking energy: -180.406 Base-Backbone interact. energy: 0.224 local terms energy: -204.503859 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -52.257 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -673.235003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.235003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.610871 (E_RNA) where: Base-Base interactions energy: -475.073 where: short stacking energy: -201.929 Base-Backbone interact. energy: 1.551 local terms energy: -200.088368 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -55.523 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: 284 Temperature: 1.100000 Total energy: -664.001537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.001537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.629315 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -194.182 Base-Backbone interact. energy: 1.667 local terms energy: -192.637180 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: 2.628 (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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -587.957573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870797 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.153 local terms energy: -184.107835 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -539.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.884876 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -157.660 Base-Backbone interact. energy: 2.673 local terms energy: -148.149035 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -459.800359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.540041 (E_RNA) where: Base-Base interactions energy: -311.390 where: short stacking energy: -122.842 Base-Backbone interact. energy: -1.192 local terms energy: -147.957478 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -463.482648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.482648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275516 (E_RNA) where: Base-Base interactions energy: -318.802 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.308 local terms energy: -145.165848 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -36.883 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -448.781526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.466303 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -131.712 Base-Backbone interact. energy: -1.099 local terms energy: -147.564069 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -719.659821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.659821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.445640 (E_RNA) where: Base-Base interactions energy: -512.470 where: short stacking energy: -225.790 Base-Backbone interact. energy: -1.169 local terms energy: -207.805751 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 1.786 (S_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: 285 Temperature: 0.950000 Total energy: -678.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.137734 (E_RNA) where: Base-Base interactions energy: -491.195 where: short stacking energy: -192.928 Base-Backbone interact. energy: 0.271 local terms energy: -190.213724 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -52.102 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -680.709192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.709192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.321763 (E_RNA) where: Base-Base interactions energy: -470.796 where: short stacking energy: -201.677 Base-Backbone interact. energy: -1.324 local terms energy: -210.201849 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -59.379 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -656.482974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.780620 (E_RNA) where: Base-Base interactions energy: -454.663 where: short stacking energy: -196.378 Base-Backbone interact. energy: -1.170 local terms energy: -202.947507 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -678.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.192952 (E_RNA) where: Base-Base interactions energy: -496.012 where: short stacking energy: -205.809 Base-Backbone interact. energy: -0.888 local terms energy: -183.292259 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -58.325 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -598.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552807 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -177.202 Base-Backbone interact. energy: -0.267 local terms energy: -186.315683 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -541.403095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.403095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148526 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -149.865 Base-Backbone interact. energy: -1.381 local terms energy: -170.421077 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -491.858930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.858930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688372 (E_RNA) where: Base-Base interactions energy: -346.076 where: short stacking energy: -136.150 Base-Backbone interact. energy: -1.906 local terms energy: -145.706109 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -27.738 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -471.908742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.908742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001383 (E_RNA) where: Base-Base interactions energy: -321.339 where: short stacking energy: -140.250 Base-Backbone interact. energy: 0.730 local terms energy: -153.392693 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -25.936 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -448.803302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.803302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.471518 (E_RNA) where: Base-Base interactions energy: -301.144 where: short stacking energy: -131.314 Base-Backbone interact. energy: 0.172 local terms energy: -148.499030 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -31.448 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -704.041070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.041070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.996541 (E_RNA) where: Base-Base interactions energy: -485.851 where: short stacking energy: -209.975 Base-Backbone interact. energy: -0.710 local terms energy: -219.434935 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -62.209 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -687.081289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.081289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.963360 (E_RNA) where: Base-Base interactions energy: -495.479 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.645 local terms energy: -192.839570 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 1.882 (S_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: 286 Temperature: 1.000000 Total energy: -691.922993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.922993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.054694 (E_RNA) where: Base-Base interactions energy: -488.511 where: short stacking energy: -199.153 Base-Backbone interact. energy: -0.139 local terms energy: -205.405463 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -55.009 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -673.747094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.747094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.864568 (E_RNA) where: Base-Base interactions energy: -478.977 where: short stacking energy: -201.514 Base-Backbone interact. energy: 0.619 local terms energy: -197.506327 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -59.691 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -669.298664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.298664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.621360 (E_RNA) where: Base-Base interactions energy: -460.499 where: short stacking energy: -189.729 Base-Backbone interact. energy: 0.431 local terms energy: -209.553700 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -53.480 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -598.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684349 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -182.394 Base-Backbone interact. energy: -0.583 local terms energy: -188.962937 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -549.125091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520086 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -172.978 Base-Backbone interact. energy: 1.142 local terms energy: -179.568320 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -495.401023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988118 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -156.197 Base-Backbone interact. energy: 3.277 local terms energy: -157.307469 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -463.045758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.045758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138384 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.481 local terms energy: -158.075493 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -31.914 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -420.564549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.564549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804824 (E_RNA) where: Base-Base interactions energy: -274.691 where: short stacking energy: -112.141 Base-Backbone interact. energy: 0.412 local terms energy: -147.525555 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.530 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -707.222010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.222010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.314675 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -216.661 Base-Backbone interact. energy: -1.788 local terms energy: -217.963000 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -60.284 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -697.067628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.067628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.094524 (E_RNA) where: Base-Base interactions energy: -507.378 where: short stacking energy: -199.657 Base-Backbone interact. energy: -1.489 local terms energy: -191.227658 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -689.587384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.587384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.476007 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.893 local terms energy: -204.955268 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -664.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.085399 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -197.285 Base-Backbone interact. energy: 2.038 local terms energy: -199.323920 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -52.901 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -638.592002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.592002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.330177 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -187.742 Base-Backbone interact. energy: -0.211 local terms energy: -190.071137 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -57.320 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -602.386610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593974 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -187.189 Base-Backbone interact. energy: 0.742 local terms energy: -180.381192 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -521.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637926 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.407 local terms energy: -175.868568 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.621059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.621059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930022 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -152.687 Base-Backbone interact. energy: 3.480 local terms energy: -140.866158 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -29.246 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -447.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.125871 (E_RNA) where: Base-Base interactions energy: -289.937 where: short stacking energy: -128.994 Base-Backbone interact. energy: 1.451 local terms energy: -159.639620 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -449.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.601833 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -128.423 Base-Backbone interact. energy: -1.109 local terms energy: -148.555109 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -691.698477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.698477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.410930 (E_RNA) where: Base-Base interactions energy: -478.358 where: short stacking energy: -190.431 Base-Backbone interact. energy: -1.984 local terms energy: -213.068565 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -57.045 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -687.366790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.366790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.218734 (E_RNA) where: Base-Base interactions energy: -484.737 where: short stacking energy: -201.302 Base-Backbone interact. energy: -1.189 local terms energy: -203.292794 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -56.224 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -682.062490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.062490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.322904 (E_RNA) where: Base-Base interactions energy: -483.924 where: short stacking energy: -208.700 Base-Backbone interact. energy: -0.207 local terms energy: -201.191930 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -57.041 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -654.962279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.962279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.050609 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -190.090 Base-Backbone interact. energy: 2.363 local terms energy: -207.921296 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -653.309699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.309699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.175830 (E_RNA) where: Base-Base interactions energy: -459.797 where: short stacking energy: -187.560 Base-Backbone interact. energy: -2.478 local terms energy: -191.901196 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -53.645 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -574.537563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.537563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101461 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.466 local terms energy: -172.210150 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 4.564 (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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -527.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678170 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -174.021 Base-Backbone interact. energy: 0.078 local terms energy: -168.423930 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 2.628 (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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -506.129426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176231 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.394 local terms energy: -157.654807 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.245 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -471.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869500 (E_RNA) where: Base-Base interactions energy: -313.920 where: short stacking energy: -132.322 Base-Backbone interact. energy: 0.410 local terms energy: -160.359309 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -430.338182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.047627 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.068 local terms energy: -141.603790 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -725.920142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.920142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.098771 (E_RNA) where: Base-Base interactions energy: -510.920 where: short stacking energy: -214.234 Base-Backbone interact. energy: -0.610 local terms energy: -216.569416 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -54.122 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -691.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.473444 (E_RNA) where: Base-Base interactions energy: -490.079 where: short stacking energy: -198.388 Base-Backbone interact. energy: -0.397 local terms energy: -203.996689 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 3.270 (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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -678.099877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.099877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083463 (E_RNA) where: Base-Base interactions energy: -483.070 where: short stacking energy: -212.357 Base-Backbone interact. energy: -1.037 local terms energy: -195.976272 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -56.666 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -669.645641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.645641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613758 (E_RNA) where: Base-Base interactions energy: -481.629 where: short stacking energy: -197.513 Base-Backbone interact. energy: -0.604 local terms energy: -188.381322 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -671.407748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.407748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.616205 (E_RNA) where: Base-Base interactions energy: -470.631 where: short stacking energy: -186.623 Base-Backbone interact. energy: -0.699 local terms energy: -200.286019 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -585.702645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060615 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.030 local terms energy: -183.797229 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -512.284782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102572 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.535 local terms energy: -169.615672 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -39.799 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -472.995947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.216765 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.315 local terms energy: -154.356181 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -458.183505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.430544 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.754 local terms energy: -159.411563 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -32.713 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -432.503141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.503141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.362526 (E_RNA) where: Base-Base interactions energy: -276.568 where: short stacking energy: -134.163 Base-Backbone interact. energy: -1.267 local terms energy: -155.526841 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -710.979095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.979095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.469795 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -208.933 Base-Backbone interact. energy: -0.961 local terms energy: -204.541118 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -54.880 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: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -693.408001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.408001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.429733 (E_RNA) where: Base-Base interactions energy: -498.837 where: short stacking energy: -205.177 Base-Backbone interact. energy: -0.219 local terms energy: -197.374004 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -666.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.726747 (E_RNA) where: Base-Base interactions energy: -474.842 where: short stacking energy: -199.653 Base-Backbone interact. energy: -3.286 local terms energy: -188.599164 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -673.127233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.127233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.128149 (E_RNA) where: Base-Base interactions energy: -460.903 where: short stacking energy: -199.818 Base-Backbone interact. energy: -0.797 local terms energy: -213.428400 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -58.175 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -656.494520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.835825 (E_RNA) where: Base-Base interactions energy: -455.799 where: short stacking energy: -193.309 Base-Backbone interact. energy: 0.094 local terms energy: -201.131075 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -589.370369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.370369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693830 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.860 local terms energy: -188.953482 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -540.551357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987455 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.335 local terms energy: -173.781601 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -481.034440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.034440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502223 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.123 local terms energy: -166.155595 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -37.953 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -444.797411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.797411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.552845 (E_RNA) where: Base-Base interactions energy: -303.077 where: short stacking energy: -131.208 Base-Backbone interact. energy: 1.466 local terms energy: -145.941728 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 2.755 (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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -437.558974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.558974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.449386 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -124.991 Base-Backbone interact. energy: 1.066 local terms energy: -135.908964 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -27.367 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -706.406346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.406346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.646486 (E_RNA) where: Base-Base interactions energy: -500.903 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.617 local terms energy: -208.125687 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -695.196211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.196211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.799833 (E_RNA) where: Base-Base interactions energy: -489.009 where: short stacking energy: -197.803 Base-Backbone interact. energy: -0.583 local terms energy: -209.207970 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 3.604 (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: 291 Temperature: 1.000000 Total energy: -678.959754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.959754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.575698 (E_RNA) where: Base-Base interactions energy: -478.312 where: short stacking energy: -202.555 Base-Backbone interact. energy: 1.187 local terms energy: -202.450936 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -54.957 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: 291 Temperature: 1.050000 Total energy: -682.591290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.722230 (E_RNA) where: Base-Base interactions energy: -483.819 where: short stacking energy: -204.881 Base-Backbone interact. energy: -1.356 local terms energy: -200.547638 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -635.552166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.552166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.827414 (E_RNA) where: Base-Base interactions energy: -452.720 where: short stacking energy: -188.047 Base-Backbone interact. energy: -1.394 local terms energy: -181.712803 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -583.079118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455183 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -179.747 Base-Backbone interact. energy: -1.328 local terms energy: -183.476848 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -547.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219210 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -173.065 Base-Backbone interact. energy: 0.507 local terms energy: -167.376082 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -43.581 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -459.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.941299 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -152.359 Base-Backbone interact. energy: 1.256 local terms energy: -143.779895 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -465.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663305 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.220 local terms energy: -147.591462 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -441.665622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.062346 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -124.679 Base-Backbone interact. energy: 1.767 local terms energy: -142.481133 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -706.488757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.488757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.269659 (E_RNA) where: Base-Base interactions energy: -502.047 where: short stacking energy: -209.606 Base-Backbone interact. energy: -0.973 local terms energy: -206.249439 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -57.783 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -696.117264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.117264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.817533 (E_RNA) where: Base-Base interactions energy: -499.930 where: short stacking energy: -191.548 Base-Backbone interact. energy: -0.223 local terms energy: -198.664197 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -54.197 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -685.335309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.335309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.335623 (E_RNA) where: Base-Base interactions energy: -490.650 where: short stacking energy: -216.317 Base-Backbone interact. energy: -0.506 local terms energy: -194.179886 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -662.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.727152 (E_RNA) where: Base-Base interactions energy: -450.475 where: short stacking energy: -191.577 Base-Backbone interact. energy: -0.453 local terms energy: -212.798627 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -59.080 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -637.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.948527 (E_RNA) where: Base-Base interactions energy: -454.949 where: short stacking energy: -185.445 Base-Backbone interact. energy: -0.069 local terms energy: -182.931117 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -601.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209563 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.084 local terms energy: -187.290186 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -542.856217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610712 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -161.741 Base-Backbone interact. energy: -1.081 local terms energy: -163.509411 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -468.724820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903907 (E_RNA) where: Base-Base interactions energy: -297.342 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.036 local terms energy: -171.526512 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -439.734416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.109157 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.716 local terms energy: -143.886946 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -441.128523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.082476 (E_RNA) where: Base-Base interactions energy: -292.939 where: short stacking energy: -127.261 Base-Backbone interact. energy: 1.645 local terms energy: -151.789014 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -29.750 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -717.116946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.116946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.211606 (E_RNA) where: Base-Base interactions energy: -499.431 where: short stacking energy: -220.843 Base-Backbone interact. energy: -0.806 local terms energy: -218.974672 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -61.742 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -695.042132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.042132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.201409 (E_RNA) where: Base-Base interactions energy: -486.721 where: short stacking energy: -214.406 Base-Backbone interact. energy: -0.334 local terms energy: -208.146278 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -679.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.054983 (E_RNA) where: Base-Base interactions energy: -499.654 where: short stacking energy: -199.024 Base-Backbone interact. energy: -0.657 local terms energy: -180.743464 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 1.842 (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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -691.743842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.743842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.557795 (E_RNA) where: Base-Base interactions energy: -486.590 where: short stacking energy: -206.258 Base-Backbone interact. energy: -0.935 local terms energy: -207.032689 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -58.750 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -644.591240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.591240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.648058 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -186.530 Base-Backbone interact. energy: 0.107 local terms energy: -197.742636 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -571.839362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121749 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.620 local terms energy: -177.856502 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -549.796874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972201 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -169.504 Base-Backbone interact. energy: 0.874 local terms energy: -179.137502 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -481.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488155 (E_RNA) where: Base-Base interactions energy: -315.283 where: short stacking energy: -137.742 Base-Backbone interact. energy: 5.159 local terms energy: -174.363889 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 2.722 (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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.250839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922351 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -155.618 Base-Backbone interact. energy: 0.211 local terms energy: -139.088317 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -447.913684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.913684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512101 (E_RNA) where: Base-Base interactions energy: -312.593 where: short stacking energy: -130.910 Base-Backbone interact. energy: -2.112 local terms energy: -133.806860 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -703.979908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.979908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.223257 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -211.305 Base-Backbone interact. energy: -0.740 local terms energy: -204.053249 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -689.762965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.762965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.843360 (E_RNA) where: Base-Base interactions energy: -468.846 where: short stacking energy: -203.137 Base-Backbone interact. energy: -1.303 local terms energy: -219.694391 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -674.422555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.422555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.206250 (E_RNA) where: Base-Base interactions energy: -475.002 where: short stacking energy: -184.957 Base-Backbone interact. energy: -1.145 local terms energy: -201.058707 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 2.784 (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: 294 Temperature: 1.050000 Total energy: -673.399575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.244501 (E_RNA) where: Base-Base interactions energy: -488.615 where: short stacking energy: -214.493 Base-Backbone interact. energy: -0.465 local terms energy: -187.164651 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -61.219 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -635.141829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.141829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.681582 (E_RNA) where: Base-Base interactions energy: -447.971 where: short stacking energy: -196.311 Base-Backbone interact. energy: -1.073 local terms energy: -186.637244 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -588.627536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829518 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -174.862 Base-Backbone interact. energy: 0.447 local terms energy: -171.228402 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -537.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611269 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -167.628 Base-Backbone interact. energy: 1.257 local terms energy: -179.741660 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.274 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -475.111170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.320560 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.811 local terms energy: -149.292183 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.353 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -453.540365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.540365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.587316 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.484 local terms energy: -151.240697 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -443.241615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.241615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.020173 (E_RNA) where: Base-Base interactions energy: -311.959 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.195 local terms energy: -131.867019 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -24.079 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -708.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.217986 (E_RNA) where: Base-Base interactions energy: -494.461 where: short stacking energy: -209.062 Base-Backbone interact. energy: -0.477 local terms energy: -215.279840 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -64.425 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -686.404237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.404237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.221954 (E_RNA) where: Base-Base interactions energy: -480.214 where: short stacking energy: -200.379 Base-Backbone interact. energy: -0.971 local terms energy: -207.036654 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -54.910 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -668.238731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.238731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.254137 (E_RNA) where: Base-Base interactions energy: -463.324 where: short stacking energy: -195.179 Base-Backbone interact. energy: -1.039 local terms energy: -203.891121 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -651.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.971888 (E_RNA) where: Base-Base interactions energy: -454.449 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.524 local terms energy: -196.999169 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -45.935 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -659.112033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.112033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.262843 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -191.765 Base-Backbone interact. energy: -1.354 local terms energy: -207.053908 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -584.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694637 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -187.089 Base-Backbone interact. energy: -0.766 local terms energy: -177.770557 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -44.840 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -486.632068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947493 (E_RNA) where: Base-Base interactions energy: -322.479 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.100 local terms energy: -166.368852 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -486.209450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.209450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.773757 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -146.415 Base-Backbone interact. energy: 0.615 local terms energy: -146.756253 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -436.250084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.250084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.258852 (E_RNA) where: Base-Base interactions energy: -303.414 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.183 local terms energy: -134.662157 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -454.086999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.086999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.328194 (E_RNA) where: Base-Base interactions energy: -312.806 where: short stacking energy: -133.281 Base-Backbone interact. energy: 0.280 local terms energy: -141.802268 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -698.447849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.447849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.641314 (E_RNA) where: Base-Base interactions energy: -485.330 where: short stacking energy: -188.737 Base-Backbone interact. energy: -1.561 local terms energy: -214.750718 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 3.193 (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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -692.185198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.185198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.667341 (E_RNA) where: Base-Base interactions energy: -499.971 where: short stacking energy: -219.902 Base-Backbone interact. energy: -0.493 local terms energy: -194.202720 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -61.554 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -648.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.850955 (E_RNA) where: Base-Base interactions energy: -468.759 where: short stacking energy: -182.194 Base-Backbone interact. energy: -1.170 local terms energy: -178.922032 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.896 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -652.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.875450 (E_RNA) where: Base-Base interactions energy: -455.286 where: short stacking energy: -182.910 Base-Backbone interact. energy: -0.400 local terms energy: -197.189676 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -627.091157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.091157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.438466 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -189.600 Base-Backbone interact. energy: -1.450 local terms energy: -205.411276 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -647.164507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.164507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.310225 (E_RNA) where: Base-Base interactions energy: -460.361 where: short stacking energy: -198.395 Base-Backbone interact. energy: -1.202 local terms energy: -187.746995 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -487.291021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.334760 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.453 local terms energy: -167.894608 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -481.800707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816714 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.406 local terms energy: -154.522475 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -437.119788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.119788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.333376 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.701 local terms energy: -136.778712 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 2.214 (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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -448.484143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.359001 (E_RNA) where: Base-Base interactions energy: -303.087 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.617 local terms energy: -146.655499 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -705.617000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.617000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.283845 (E_RNA) where: Base-Base interactions energy: -497.023 where: short stacking energy: -200.126 Base-Backbone interact. energy: -0.821 local terms energy: -209.439570 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 1.667 (S_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: 297 Temperature: 0.950000 Total energy: -708.371983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.371983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.531072 (E_RNA) where: Base-Base interactions energy: -491.375 where: short stacking energy: -209.400 Base-Backbone interact. energy: 0.885 local terms energy: -220.040643 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -669.240296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.240296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.352265 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -200.450 Base-Backbone interact. energy: 0.587 local terms energy: -193.130665 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -666.241651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.717606 (E_RNA) where: Base-Base interactions energy: -476.488 where: short stacking energy: -202.528 Base-Backbone interact. energy: -1.948 local terms energy: -188.281897 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -623.137284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.137284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.358262 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -184.656 Base-Backbone interact. energy: -0.944 local terms energy: -193.483474 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -641.824114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.824114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.824178 (E_RNA) where: Base-Base interactions energy: -458.143 where: short stacking energy: -191.433 Base-Backbone interact. energy: -1.324 local terms energy: -185.356980 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -502.639684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.771997 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -159.371 Base-Backbone interact. energy: -1.112 local terms energy: -156.834131 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -36.270 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -474.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.918484 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -137.867 Base-Backbone interact. energy: -1.739 local terms energy: -135.720382 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -444.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.958185 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.057 local terms energy: -139.303826 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -447.895239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.828397 (E_RNA) where: Base-Base interactions energy: -286.922 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.067 local terms energy: -162.839941 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -34.934 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -701.108243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.108243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.474312 (E_RNA) where: Base-Base interactions energy: -497.600 where: short stacking energy: -218.119 Base-Backbone interact. energy: -0.938 local terms energy: -204.937022 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -60.040 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -698.160212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.160212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.159462 (E_RNA) where: Base-Base interactions energy: -499.807 where: short stacking energy: -197.098 Base-Backbone interact. energy: 0.079 local terms energy: -202.431033 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -675.156073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.156073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.290527 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -206.974 Base-Backbone interact. energy: -0.854 local terms energy: -201.628279 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -58.049 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -660.761414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.761414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.972643 (E_RNA) where: Base-Base interactions energy: -463.204 where: short stacking energy: -194.166 Base-Backbone interact. energy: -0.366 local terms energy: -197.402319 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -54.660 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -666.427251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.427251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.804194 (E_RNA) where: Base-Base interactions energy: -474.948 where: short stacking energy: -202.338 Base-Backbone interact. energy: -1.328 local terms energy: -191.528028 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -58.834 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -620.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.185255 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -203.089 Base-Backbone interact. energy: -0.033 local terms energy: -194.912199 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -509.061198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269573 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.538 local terms energy: -158.478060 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.596 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -468.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200729 (E_RNA) where: Base-Base interactions energy: -310.475 where: short stacking energy: -131.541 Base-Backbone interact. energy: -1.328 local terms energy: -157.397097 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -461.069919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.069919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474460 (E_RNA) where: Base-Base interactions energy: -325.147 where: short stacking energy: -132.431 Base-Backbone interact. energy: 0.493 local terms energy: -138.819966 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -438.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491920 (E_RNA) where: Base-Base interactions energy: -301.236 where: short stacking energy: -128.146 Base-Backbone interact. energy: 1.406 local terms energy: -140.661948 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -21.885 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -704.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.400412 (E_RNA) where: Base-Base interactions energy: -492.402 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.599 local terms energy: -213.399622 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -55.544 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -694.850780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.850780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.216399 (E_RNA) where: Base-Base interactions energy: -488.418 where: short stacking energy: -201.235 Base-Backbone interact. energy: -0.586 local terms energy: -208.212183 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -59.602 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: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -663.902981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.902981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.088954 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -190.956 Base-Backbone interact. energy: -0.930 local terms energy: -200.118032 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -668.142740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.142740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.630049 (E_RNA) where: Base-Base interactions energy: -465.498 where: short stacking energy: -200.108 Base-Backbone interact. energy: -1.467 local terms energy: -202.665719 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -61.166 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -662.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997692 (E_RNA) where: Base-Base interactions energy: -456.761 where: short stacking energy: -183.994 Base-Backbone interact. energy: -0.085 local terms energy: -206.151060 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -626.374257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.374257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.629695 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.436 local terms energy: -193.672228 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -501.884502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206336 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.253 local terms energy: -162.142804 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.322 (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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -479.609210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.959295 (E_RNA) where: Base-Base interactions energy: -320.619 where: short stacking energy: -143.747 Base-Backbone interact. energy: -1.050 local terms energy: -158.290058 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -453.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.775338 (E_RNA) where: Base-Base interactions energy: -316.296 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.587 local terms energy: -138.892239 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -458.200190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.200190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991045 (E_RNA) where: Base-Base interactions energy: -299.628 where: short stacking energy: -136.382 Base-Backbone interact. energy: 0.000 local terms energy: -160.363602 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -33.097 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -706.018836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.018836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.785292 (E_RNA) where: Base-Base interactions energy: -512.289 where: short stacking energy: -208.433 Base-Backbone interact. energy: 1.110 local terms energy: -197.606301 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 2.766 (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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -692.802819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.802819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.599037 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -199.446 Base-Backbone interact. energy: 0.220 local terms energy: -218.267418 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -63.733 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -655.305111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.305111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.491728 (E_RNA) where: Base-Base interactions energy: -458.696 where: short stacking energy: -199.755 Base-Backbone interact. energy: -1.263 local terms energy: -195.532601 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -55.231 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -655.996116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.996116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.357931 (E_RNA) where: Base-Base interactions energy: -451.024 where: short stacking energy: -196.179 Base-Backbone interact. energy: 0.639 local terms energy: -206.973445 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -60.534 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -622.911941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.088284 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.174 local terms energy: -184.373289 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -655.562030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.866924 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -201.113 Base-Backbone interact. energy: 0.557 local terms energy: -205.161334 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -494.186059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065127 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -151.248 Base-Backbone interact. energy: 1.051 local terms energy: -161.154865 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 2.879 (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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -456.583598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.583598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.705976 (E_RNA) where: Base-Base interactions energy: -292.560 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.441 local terms energy: -163.704851 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -442.662979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.662979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.689907 (E_RNA) where: Base-Base interactions energy: -297.627 where: short stacking energy: -135.995 Base-Backbone interact. energy: 0.957 local terms energy: -147.019589 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -23.992 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -450.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887216 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.161 local terms energy: -152.872594 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -712.855104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.855104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.388299 (E_RNA) where: Base-Base interactions energy: -516.683 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.992 local terms energy: -198.712747 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 3.533 (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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -699.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.676396 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -219.667 Base-Backbone interact. energy: 0.202 local terms energy: -227.645993 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 3.032 (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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -658.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.266008 (E_RNA) where: Base-Base interactions energy: -456.805 where: short stacking energy: -192.814 Base-Backbone interact. energy: -1.099 local terms energy: -201.362590 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -56.930 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -635.202474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.384890 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -190.019 Base-Backbone interact. energy: -0.358 local terms energy: -199.256790 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -656.854641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.847768 (E_RNA) where: Base-Base interactions energy: -455.039 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.146 local terms energy: -203.663483 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -62.156 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -637.454191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.454191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573202 (E_RNA) where: Base-Base interactions energy: -442.723 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.503 local terms energy: -194.347028 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -499.974363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.974363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.095291 (E_RNA) where: Base-Base interactions energy: -330.735 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.757 local terms energy: -171.603166 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 3.121 (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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -470.241076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.241076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973314 (E_RNA) where: Base-Base interactions energy: -320.103 where: short stacking energy: -130.069 Base-Backbone interact. energy: 1.239 local terms energy: -154.109059 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -22.003 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -449.776164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.776164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411769 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.519 local terms energy: -139.644469 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 3.636 (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: 301 Temperature: 1.350000 Total energy: -432.468888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.468888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316498 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.951 local terms energy: -140.539434 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -714.896535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.896535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.797936 (E_RNA) where: Base-Base interactions energy: -509.519 where: short stacking energy: -208.843 Base-Backbone interact. energy: -0.367 local terms energy: -207.911941 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -702.329885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.329885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.029394 (E_RNA) where: Base-Base interactions energy: -494.627 where: short stacking energy: -214.078 Base-Backbone interact. energy: 0.117 local terms energy: -209.519521 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 1.700 (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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -664.950902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.950902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.229523 (E_RNA) where: Base-Base interactions energy: -452.986 where: short stacking energy: -182.899 Base-Backbone interact. energy: -1.588 local terms energy: -210.655429 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -642.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.849980 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -197.554 Base-Backbone interact. energy: -0.159 local terms energy: -195.953737 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -647.439309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624951 (E_RNA) where: Base-Base interactions energy: -461.763 where: short stacking energy: -195.154 Base-Backbone interact. energy: 2.202 local terms energy: -190.063742 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -639.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.889968 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.295 local terms energy: -184.423616 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -512.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617098 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -152.988 Base-Backbone interact. energy: -1.215 local terms energy: -171.711896 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.160 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -482.273252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.492513 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -141.066 Base-Backbone interact. energy: 0.241 local terms energy: -164.168803 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -443.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518689 (E_RNA) where: Base-Base interactions energy: -301.834 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.551 local terms energy: -143.133923 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -19.644 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -421.035930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.035930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733959 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.910 local terms energy: -139.621842 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -714.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.333758 (E_RNA) where: Base-Base interactions energy: -505.567 where: short stacking energy: -217.030 Base-Backbone interact. energy: -0.514 local terms energy: -211.252399 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 3.078 (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: 303 Temperature: 0.950000 Total energy: -703.073112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.073112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.238806 (E_RNA) where: Base-Base interactions energy: -491.168 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.044 local terms energy: -215.026525 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -671.919895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.919895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.123593 (E_RNA) where: Base-Base interactions energy: -475.624 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.643 local terms energy: -195.856340 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -664.922413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.922413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.975396 (E_RNA) where: Base-Base interactions energy: -475.303 where: short stacking energy: -203.026 Base-Backbone interact. energy: -1.078 local terms energy: -189.593780 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -54.907 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -633.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.659948 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -188.008 Base-Backbone interact. energy: 3.407 local terms energy: -209.022023 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -630.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.568391 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -192.866 Base-Backbone interact. energy: -0.567 local terms energy: -198.556570 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -59.656 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -491.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.653073 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.501 local terms energy: -151.177909 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -467.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147019 (E_RNA) where: Base-Base interactions energy: -320.569 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.162 local terms energy: -147.415974 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -29.130 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -451.674669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.420122 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.109 local terms energy: -155.717050 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -436.156436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.156436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.295803 (E_RNA) where: Base-Base interactions energy: -294.167 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.226 local terms energy: -141.903092 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -700.903005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.903005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.274900 (E_RNA) where: Base-Base interactions energy: -490.393 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.262 local terms energy: -212.619795 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -703.547691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.547691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.365276 (E_RNA) where: Base-Base interactions energy: -484.546 where: short stacking energy: -203.202 Base-Backbone interact. energy: -0.450 local terms energy: -222.369785 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 3.818 (S_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: 304 Temperature: 1.000000 Total energy: -694.304411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.304411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.234614 (E_RNA) where: Base-Base interactions energy: -473.900 where: short stacking energy: -218.629 Base-Backbone interact. energy: -0.476 local terms energy: -222.857974 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -664.518761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.518761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.006816 (E_RNA) where: Base-Base interactions energy: -472.900 where: short stacking energy: -200.592 Base-Backbone interact. energy: 1.016 local terms energy: -193.122994 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -640.313091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.313091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.199353 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -199.310 Base-Backbone interact. energy: 0.388 local terms energy: -187.717406 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 1.886 (S_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: -606.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.247060 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -177.006 Base-Backbone interact. energy: 0.258 local terms energy: -196.499029 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -503.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461578 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.684 local terms energy: -161.956039 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -30.966 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -470.014214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.014214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201559 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -138.200 Base-Backbone interact. energy: 1.224 local terms energy: -160.366969 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -452.039613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899704 (E_RNA) where: Base-Base interactions energy: -309.275 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.952 local terms energy: -148.672424 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 6.860 (S_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: 304 Temperature: 1.350000 Total energy: -439.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.397462 (E_RNA) where: Base-Base interactions energy: -288.423 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.361 local terms energy: -151.613702 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -28.863 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -708.747751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.747751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.022759 (E_RNA) where: Base-Base interactions energy: -503.567 where: short stacking energy: -211.813 Base-Backbone interact. energy: 0.189 local terms energy: -208.644559 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 3.275 (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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -695.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.801777 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -218.990 Base-Backbone interact. energy: -1.150 local terms energy: -201.958168 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -61.280 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -679.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.294002 (E_RNA) where: Base-Base interactions energy: -482.182 where: short stacking energy: -209.235 Base-Backbone interact. energy: -0.680 local terms energy: -198.432070 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -60.474 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -651.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.554438 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -192.285 Base-Backbone interact. energy: -1.085 local terms energy: -185.989554 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.694 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -649.804488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.804488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.158764 (E_RNA) where: Base-Base interactions energy: -458.604 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.111 local terms energy: -194.443723 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 3.354 (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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -611.900755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.150667 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.641 local terms energy: -186.240486 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -487.560977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704775 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.507 local terms energy: -156.390714 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -468.364741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655372 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -143.003 Base-Backbone interact. energy: 0.680 local terms energy: -156.513373 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -445.360136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.650002 (E_RNA) where: Base-Base interactions energy: -300.713 where: short stacking energy: -127.247 Base-Backbone interact. energy: -1.347 local terms energy: -144.589946 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -447.056178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.056178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.499866 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.151 local terms energy: -144.299144 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -708.309084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.309084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.572761 (E_RNA) where: Base-Base interactions energy: -488.266 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.972 local terms energy: -221.334935 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -710.886450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.886450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379970 (E_RNA) where: Base-Base interactions energy: -500.180 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.837 local terms energy: -213.363325 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -674.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.994982 (E_RNA) where: Base-Base interactions energy: -457.370 where: short stacking energy: -203.854 Base-Backbone interact. energy: -0.615 local terms energy: -219.010351 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 2.507 (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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -671.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.716768 (E_RNA) where: Base-Base interactions energy: -465.530 where: short stacking energy: -189.788 Base-Backbone interact. energy: -2.161 local terms energy: -204.026699 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -641.482359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.918372 (E_RNA) where: Base-Base interactions energy: -458.457 where: short stacking energy: -193.076 Base-Backbone interact. energy: -0.223 local terms energy: -183.238722 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -607.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.587082 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -172.642 Base-Backbone interact. energy: -1.113 local terms energy: -172.999971 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -498.023842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119939 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.664 local terms energy: -153.861314 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -468.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242504 (E_RNA) where: Base-Base interactions energy: -292.357 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.661 local terms energy: -176.224846 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -455.569126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.569126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.009701 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -116.655 Base-Backbone interact. energy: -0.488 local terms energy: -153.697643 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -488.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489729 (E_RNA) where: Base-Base interactions energy: -332.086 where: short stacking energy: -152.090 Base-Backbone interact. energy: 0.612 local terms energy: -158.016205 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.951 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -703.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.621846 (E_RNA) where: Base-Base interactions energy: -491.872 where: short stacking energy: -213.984 Base-Backbone interact. energy: 0.430 local terms energy: -216.180312 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -694.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.829007 (E_RNA) where: Base-Base interactions energy: -495.032 where: short stacking energy: -202.743 Base-Backbone interact. energy: -1.157 local terms energy: -202.640204 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -679.638150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.638150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.641362 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -213.411 Base-Backbone interact. energy: -0.897 local terms energy: -210.723098 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -62.121 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -649.689121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.689121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.856121 (E_RNA) where: Base-Base interactions energy: -458.792 where: short stacking energy: -189.403 Base-Backbone interact. energy: -1.842 local terms energy: -189.222252 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -650.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.535101 (E_RNA) where: Base-Base interactions energy: -451.374 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.785 local terms energy: -199.376277 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -48.043 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -605.306595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533830 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.172 local terms energy: -186.547331 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -487.802800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.802800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.517399 (E_RNA) where: Base-Base interactions energy: -326.971 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.109 local terms energy: -162.437404 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -34.533 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -491.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402217 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.134 local terms energy: -161.983188 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -477.373298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.055454 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -125.859 Base-Backbone interact. energy: -2.062 local terms energy: -174.657699 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -31.708 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -418.513779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.513779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.284799 (E_RNA) where: Base-Base interactions energy: -290.320 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.211 local terms energy: -132.753756 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -703.143232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.143232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.304754 (E_RNA) where: Base-Base interactions energy: -495.374 where: short stacking energy: -212.712 Base-Backbone interact. energy: -0.716 local terms energy: -209.215418 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -62.358 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -691.405652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.405652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.700796 (E_RNA) where: Base-Base interactions energy: -485.987 where: short stacking energy: -203.894 Base-Backbone interact. energy: 0.051 local terms energy: -208.764411 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -663.035477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.035477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.463400 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.747 local terms energy: -201.620718 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -54.132 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -665.477148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.477148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.264618 (E_RNA) where: Base-Base interactions energy: -464.345 where: short stacking energy: -202.794 Base-Backbone interact. energy: -0.212 local terms energy: -202.707525 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -60.605 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -651.505245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.505245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.264213 (E_RNA) where: Base-Base interactions energy: -463.860 where: short stacking energy: -191.087 Base-Backbone interact. energy: -0.303 local terms energy: -189.100791 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -52.818 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -601.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120897 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.778 local terms energy: -179.428190 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -477.315881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.315881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.213460 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.715 local terms energy: -164.628762 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -29.809 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -474.179733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870131 (E_RNA) where: Base-Base interactions energy: -303.348 where: short stacking energy: -134.010 Base-Backbone interact. energy: -1.117 local terms energy: -170.404269 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -457.766503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.200077 (E_RNA) where: Base-Base interactions energy: -308.949 where: short stacking energy: -135.665 Base-Backbone interact. energy: 2.609 local terms energy: -153.859894 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -29.502 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -458.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.613907 (E_RNA) where: Base-Base interactions energy: -296.799 where: short stacking energy: -129.963 Base-Backbone interact. energy: 0.722 local terms energy: -162.537015 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -708.454336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.454336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.815737 (E_RNA) where: Base-Base interactions energy: -493.103 where: short stacking energy: -210.053 Base-Backbone interact. energy: -1.107 local terms energy: -216.606382 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -679.950953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.950953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.416281 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -197.170 Base-Backbone interact. energy: -0.227 local terms energy: -210.024372 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -675.916151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.916151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.849205 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -200.993 Base-Backbone interact. energy: -1.615 local terms energy: -192.920663 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -680.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.470359 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -215.464 Base-Backbone interact. energy: 0.472 local terms energy: -214.643726 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -63.452 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -664.116179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.116179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.296127 (E_RNA) where: Base-Base interactions energy: -462.752 where: short stacking energy: -188.730 Base-Backbone interact. energy: -1.157 local terms energy: -200.387385 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -611.063585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.363224 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -182.271 Base-Backbone interact. energy: -0.251 local terms energy: -180.033885 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -474.286083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.286083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.854877 (E_RNA) where: Base-Base interactions energy: -317.307 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.361 local terms energy: -157.187159 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -31.659 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -476.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445348 (E_RNA) where: Base-Base interactions energy: -309.321 where: short stacking energy: -133.987 Base-Backbone interact. energy: 0.590 local terms energy: -168.715088 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -466.124906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192391 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -145.681 Base-Backbone interact. energy: 0.046 local terms energy: -150.217418 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.352 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -444.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860389 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -128.867 Base-Backbone interact. energy: -0.677 local terms energy: -148.671267 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -705.922696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.922696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148458 (E_RNA) where: Base-Base interactions energy: -496.708 where: short stacking energy: -223.852 Base-Backbone interact. energy: -1.088 local terms energy: -211.351777 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 3.226 (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: 310 Temperature: 0.950000 Total energy: -687.562363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.562363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.677303 (E_RNA) where: Base-Base interactions energy: -480.683 where: short stacking energy: -200.865 Base-Backbone interact. energy: -1.329 local terms energy: -205.665422 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -679.443984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.443984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.637500 (E_RNA) where: Base-Base interactions energy: -483.690 where: short stacking energy: -200.164 Base-Backbone interact. energy: 0.389 local terms energy: -198.336286 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -49.923 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -660.108256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.108256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.999983 (E_RNA) where: Base-Base interactions energy: -460.731 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.006 local terms energy: -201.263449 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -651.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.791798 (E_RNA) where: Base-Base interactions energy: -471.897 where: short stacking energy: -210.368 Base-Backbone interact. energy: 0.942 local terms energy: -180.836625 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -599.354747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128896 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.373 local terms energy: -182.425037 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.468 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: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -471.123325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371582 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.356 local terms energy: -164.522899 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -486.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310980 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -140.057 Base-Backbone interact. energy: 0.321 local terms energy: -169.407910 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -487.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671939 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -141.749 Base-Backbone interact. energy: -1.136 local terms energy: -145.583770 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -454.086526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.086526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698267 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -135.598 Base-Backbone interact. energy: 1.144 local terms energy: -147.377958 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 2.612 (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: 311 Temperature: 0.900000 Total energy: -708.481277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.481277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.238600 (E_RNA) where: Base-Base interactions energy: -499.557 where: short stacking energy: -207.957 Base-Backbone interact. energy: -0.414 local terms energy: -211.268190 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -60.067 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -688.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672576 (E_RNA) where: Base-Base interactions energy: -487.482 where: short stacking energy: -205.374 Base-Backbone interact. energy: -1.225 local terms energy: -199.966132 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -663.669146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.669146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.405611 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -188.191 Base-Backbone interact. energy: 0.056 local terms energy: -190.903032 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 2.736 (S_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: 311 Temperature: 1.050000 Total energy: -663.614404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.458442 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.265 local terms energy: -197.473541 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 1.844 (S_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: 311 Temperature: 1.100000 Total energy: -650.777439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.679941 (E_RNA) where: Base-Base interactions energy: -453.198 where: short stacking energy: -181.834 Base-Backbone interact. energy: -0.439 local terms energy: -198.043219 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -52.331 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -598.659356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.478474 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.206 local terms energy: -180.591972 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -493.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866246 (E_RNA) where: Base-Base interactions energy: -338.590 where: short stacking energy: -150.235 Base-Backbone interact. energy: -1.270 local terms energy: -154.006328 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -507.446011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561502 (E_RNA) where: Base-Base interactions energy: -362.364 where: short stacking energy: -142.836 Base-Backbone interact. energy: 1.558 local terms energy: -146.754993 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -490.282190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096764 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -159.122 Base-Backbone interact. energy: -1.768 local terms energy: -159.035743 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -37.033 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -438.355553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.468988 (E_RNA) where: Base-Base interactions energy: -300.074 where: short stacking energy: -127.068 Base-Backbone interact. energy: 4.850 local terms energy: -146.244850 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -18.791 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -714.278269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.278269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.566024 (E_RNA) where: Base-Base interactions energy: -511.688 where: short stacking energy: -221.301 Base-Backbone interact. energy: -0.245 local terms energy: -204.633519 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -61.026 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -689.715140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.715140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.045850 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -202.760 Base-Backbone interact. energy: -0.830 local terms energy: -210.581029 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -662.031878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.031878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.891974 (E_RNA) where: Base-Base interactions energy: -462.273 where: short stacking energy: -194.965 Base-Backbone interact. energy: 0.631 local terms energy: -202.250265 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -48.066 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -654.538470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.538470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.613878 (E_RNA) where: Base-Base interactions energy: -461.766 where: short stacking energy: -190.488 Base-Backbone interact. energy: -0.431 local terms energy: -194.416758 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -57.376 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -632.642903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.642903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.556476 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -196.140 Base-Backbone interact. energy: -0.920 local terms energy: -184.030524 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -54.905 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -549.835237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244557 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -179.752 Base-Backbone interact. energy: -0.146 local terms energy: -183.058420 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -54.494 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -532.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091812 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.814 local terms energy: -162.074516 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.610 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -487.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806963 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -158.962 Base-Backbone interact. energy: -1.038 local terms energy: -156.839611 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -39.016 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -468.611745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827650 (E_RNA) where: Base-Base interactions energy: -319.566 where: short stacking energy: -127.402 Base-Backbone interact. energy: 0.051 local terms energy: -149.312862 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -28.600 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -423.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.487308 (E_RNA) where: Base-Base interactions energy: -283.732 where: short stacking energy: -119.625 Base-Backbone interact. energy: 0.680 local terms energy: -143.435080 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -714.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.590897 (E_RNA) where: Base-Base interactions energy: -500.887 where: short stacking energy: -211.672 Base-Backbone interact. energy: -0.673 local terms energy: -217.030760 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -693.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.275982 (E_RNA) where: Base-Base interactions energy: -482.851 where: short stacking energy: -208.237 Base-Backbone interact. energy: -0.246 local terms energy: -210.178969 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -684.762675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.762675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.735522 (E_RNA) where: Base-Base interactions energy: -480.590 where: short stacking energy: -206.600 Base-Backbone interact. energy: 0.597 local terms energy: -206.742329 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -56.286 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -667.555939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.555939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.134102 (E_RNA) where: Base-Base interactions energy: -471.453 where: short stacking energy: -193.334 Base-Backbone interact. energy: -0.613 local terms energy: -196.067855 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -632.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.208708 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -180.587 Base-Backbone interact. energy: -1.231 local terms energy: -202.211128 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -539.383374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129412 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -145.998 Base-Backbone interact. energy: 4.948 local terms energy: -171.334451 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -38.613 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -538.477113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551193 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.388 local terms energy: -177.110261 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -483.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.691466 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -140.515 Base-Backbone interact. energy: -1.073 local terms energy: -157.990468 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -31.273 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -487.386156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.482660 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.073 local terms energy: -162.582016 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -424.713492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.713492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.663330 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.383 local terms energy: -133.729947 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -711.641561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.641561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.113211 (E_RNA) where: Base-Base interactions energy: -495.595 where: short stacking energy: -214.149 Base-Backbone interact. energy: -0.102 local terms energy: -219.416752 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 3.472 (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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -686.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968154 (E_RNA) where: Base-Base interactions energy: -480.662 where: short stacking energy: -208.023 Base-Backbone interact. energy: -0.717 local terms energy: -205.588945 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -687.534163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.534163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418908 (E_RNA) where: Base-Base interactions energy: -482.810 where: short stacking energy: -201.082 Base-Backbone interact. energy: -0.671 local terms energy: -204.937329 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -58.405 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -661.058402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.058402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.485094 (E_RNA) where: Base-Base interactions energy: -460.312 where: short stacking energy: -195.769 Base-Backbone interact. energy: -0.571 local terms energy: -201.601959 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -63.728 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -632.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.286781 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -190.876 Base-Backbone interact. energy: -1.298 local terms energy: -184.626632 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -53.222 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -555.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.398719 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -164.537 Base-Backbone interact. energy: -1.375 local terms energy: -168.532375 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -44.211 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -544.946839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010873 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.361 local terms energy: -161.212859 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -490.657133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.657133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767037 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -162.020 Base-Backbone interact. energy: 0.275 local terms energy: -149.784941 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -467.517548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.517548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.156967 (E_RNA) where: Base-Base interactions energy: -310.777 where: short stacking energy: -135.587 Base-Backbone interact. energy: -1.309 local terms energy: -156.070879 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -434.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.808288 (E_RNA) where: Base-Base interactions energy: -304.602 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.673 local terms energy: -131.533199 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -22.394 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -710.209342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.209342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.315830 (E_RNA) where: Base-Base interactions energy: -493.883 where: short stacking energy: -225.044 Base-Backbone interact. energy: -0.762 local terms energy: -219.671228 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -706.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.520854 (E_RNA) where: Base-Base interactions energy: -498.935 where: short stacking energy: -214.600 Base-Backbone interact. energy: -0.694 local terms energy: -206.891916 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -678.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.857736 (E_RNA) where: Base-Base interactions energy: -467.695 where: short stacking energy: -198.211 Base-Backbone interact. energy: -0.473 local terms energy: -210.689289 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -657.793445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.793445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.572990 (E_RNA) where: Base-Base interactions energy: -454.547 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.795 local terms energy: -205.231385 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -57.548 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -665.464913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.464913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.946514 (E_RNA) where: Base-Base interactions energy: -479.730 where: short stacking energy: -220.721 Base-Backbone interact. energy: -0.192 local terms energy: -187.024079 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -61.048 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -550.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717476 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.598 local terms energy: -166.617800 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -492.449540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.449540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963200 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -153.484 Base-Backbone interact. energy: 0.448 local terms energy: -153.004854 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -503.456718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605679 (E_RNA) where: Base-Base interactions energy: -348.358 where: short stacking energy: -169.108 Base-Backbone interact. energy: -2.878 local terms energy: -152.369893 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -484.311022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.311022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.494797 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -151.172 Base-Backbone interact. energy: 7.091 local terms energy: -151.334247 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -452.540931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.053982 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.565 local terms energy: -148.195411 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -698.041752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.041752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.636972 (E_RNA) where: Base-Base interactions energy: -495.126 where: short stacking energy: -220.177 Base-Backbone interact. energy: -0.855 local terms energy: -204.656059 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -57.268 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -707.498740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.498740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.540318 (E_RNA) where: Base-Base interactions energy: -497.787 where: short stacking energy: -204.304 Base-Backbone interact. energy: -1.574 local terms energy: -209.179558 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -60.576 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -677.832745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.832745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.895020 (E_RNA) where: Base-Base interactions energy: -467.798 where: short stacking energy: -195.965 Base-Backbone interact. energy: 2.267 local terms energy: -212.364432 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -662.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.845801 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -213.154 Base-Backbone interact. energy: -0.848 local terms energy: -184.208548 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -651.182300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.182300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.408386 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -186.960 Base-Backbone interact. energy: 0.791 local terms energy: -205.159246 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -569.539855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512336 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -164.733 Base-Backbone interact. energy: 0.827 local terms energy: -185.768736 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 2.972 (S_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: -520.030321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631282 (E_RNA) where: Base-Base interactions energy: -341.767 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.226 local terms energy: -178.638318 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -43.535 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -496.189180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.189180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.677857 (E_RNA) where: Base-Base interactions energy: -326.967 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.489 local terms energy: -169.221558 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -443.044837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.327767 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -128.804 Base-Backbone interact. energy: 2.476 local terms energy: -140.717816 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -432.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.092015 (E_RNA) where: Base-Base interactions energy: -289.213 where: short stacking energy: -123.929 Base-Backbone interact. energy: 1.249 local terms energy: -146.128287 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -16.988 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -696.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.518073 (E_RNA) where: Base-Base interactions energy: -485.697 where: short stacking energy: -205.239 Base-Backbone interact. energy: 0.031 local terms energy: -213.852013 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -56.663 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -677.785432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.785432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.038074 (E_RNA) where: Base-Base interactions energy: -465.593 where: short stacking energy: -202.698 Base-Backbone interact. energy: -0.717 local terms energy: -211.727999 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -675.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.456088 (E_RNA) where: Base-Base interactions energy: -469.555 where: short stacking energy: -202.784 Base-Backbone interact. energy: -0.521 local terms energy: -207.380244 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -56.164 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -669.115389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.115389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.750367 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -202.333 Base-Backbone interact. energy: -0.261 local terms energy: -205.018306 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -655.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.493875 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -204.659 Base-Backbone interact. energy: 0.736 local terms energy: -209.397080 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -566.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059440 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -179.905 Base-Backbone interact. energy: -0.388 local terms energy: -164.451849 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -45.979 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -495.273773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275611 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -145.848 Base-Backbone interact. energy: 0.643 local terms energy: -174.560025 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -485.394731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.394731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248107 (E_RNA) where: Base-Base interactions energy: -314.204 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.281 local terms energy: -172.762902 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 1.853 (S_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: 317 Temperature: 1.300000 Total energy: -451.471669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.471669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.541624 (E_RNA) where: Base-Base interactions energy: -297.183 where: short stacking energy: -131.376 Base-Backbone interact. energy: -1.510 local terms energy: -153.848543 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.717982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.717982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053893 (E_RNA) where: Base-Base interactions energy: -310.228 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.945 local terms energy: -152.880893 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -28.583 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -706.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.311282 (E_RNA) where: Base-Base interactions energy: -497.130 where: short stacking energy: -211.697 Base-Backbone interact. energy: -0.863 local terms energy: -211.318345 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -685.806163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.806163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.657775 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -202.215 Base-Backbone interact. energy: 0.713 local terms energy: -202.886786 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -55.741 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -694.732812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.732812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.372046 (E_RNA) where: Base-Base interactions energy: -488.679 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.411 local terms energy: -206.281607 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -669.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.907881 (E_RNA) where: Base-Base interactions energy: -465.837 where: short stacking energy: -220.606 Base-Backbone interact. energy: -0.410 local terms energy: -205.660077 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -63.801 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -655.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135849 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -205.163 Base-Backbone interact. energy: -0.607 local terms energy: -186.630500 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 1.795 (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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.905924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267454 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.492 local terms energy: -168.653959 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -41.549 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -503.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263796 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.191 local terms energy: -175.380428 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -502.846276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.379277 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -165.197 Base-Backbone interact. energy: -1.027 local terms energy: -159.769376 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -41.703 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -458.671610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.671610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.389642 (E_RNA) where: Base-Base interactions energy: -312.777 where: short stacking energy: -134.816 Base-Backbone interact. energy: 1.660 local terms energy: -149.272639 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -23.797 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -428.800185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.800185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.584259 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.526 local terms energy: -145.755261 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -27.866 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -697.663296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.764267 (E_RNA) where: Base-Base interactions energy: -481.762 where: short stacking energy: -214.190 Base-Backbone interact. energy: -1.002 local terms energy: -217.000800 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -62.014 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -690.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.235461 (E_RNA) where: Base-Base interactions energy: -489.433 where: short stacking energy: -202.532 Base-Backbone interact. energy: -0.816 local terms energy: -199.985740 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -681.938649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.938649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.461463 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -209.290 Base-Backbone interact. energy: -0.233 local terms energy: -193.327630 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -57.500 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -663.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.877657 (E_RNA) where: Base-Base interactions energy: -470.645 where: short stacking energy: -188.716 Base-Backbone interact. energy: -0.932 local terms energy: -194.300918 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -55.971 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -647.100675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.100675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.309661 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -183.153 Base-Backbone interact. energy: -1.173 local terms energy: -195.766010 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -526.997766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015651 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.051 local terms energy: -165.405378 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -36.090 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -495.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.149635 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -149.536 Base-Backbone interact. energy: 2.326 local terms energy: -180.275198 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -478.945914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240783 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -152.032 Base-Backbone interact. energy: -1.034 local terms energy: -139.079277 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -466.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.520272 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.572 local terms energy: -159.230952 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -441.083139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.083139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.658691 (E_RNA) where: Base-Base interactions energy: -313.332 where: short stacking energy: -154.638 Base-Backbone interact. energy: 3.944 local terms energy: -134.270340 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -33.644 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -687.999945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.999945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.999945 (E_RNA) where: Base-Base interactions energy: -476.916 where: short stacking energy: -193.108 Base-Backbone interact. energy: -2.035 local terms energy: -209.048049 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -708.813731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.813731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.880952 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -219.249 Base-Backbone interact. energy: -1.183 local terms energy: -221.846008 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -689.747368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.747368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.227593 (E_RNA) where: Base-Base interactions energy: -473.317 where: short stacking energy: -211.000 Base-Backbone interact. energy: -0.165 local terms energy: -216.745864 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -666.494853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.494853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.641867 (E_RNA) where: Base-Base interactions energy: -462.153 where: short stacking energy: -210.306 Base-Backbone interact. energy: 0.316 local terms energy: -205.804335 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -56.166 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -648.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256902 (E_RNA) where: Base-Base interactions energy: -461.355 where: short stacking energy: -190.079 Base-Backbone interact. energy: -0.295 local terms energy: -188.607301 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -518.264737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158396 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.219 local terms energy: -171.040698 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -36.668 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -499.951780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278931 (E_RNA) where: Base-Base interactions energy: -336.927 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.516 local terms energy: -162.835409 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -497.019161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803627 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -141.523 Base-Backbone interact. energy: -1.479 local terms energy: -166.913637 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -37.726 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -465.247937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916140 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -130.365 Base-Backbone interact. energy: 0.314 local terms energy: -152.357338 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.047 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -449.521827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.521827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.292498 (E_RNA) where: Base-Base interactions energy: -304.865 where: short stacking energy: -128.656 Base-Backbone interact. energy: -1.777 local terms energy: -144.651362 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -689.389235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.389235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.702000 (E_RNA) where: Base-Base interactions energy: -484.350 where: short stacking energy: -201.554 Base-Backbone interact. energy: -0.341 local terms energy: -205.011103 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -56.928 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -706.776753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.776753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.430456 (E_RNA) where: Base-Base interactions energy: -503.667 where: short stacking energy: -223.749 Base-Backbone interact. energy: -0.130 local terms energy: -205.634262 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -690.309649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.309649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.828006 (E_RNA) where: Base-Base interactions energy: -490.242 where: short stacking energy: -209.963 Base-Backbone interact. energy: 0.240 local terms energy: -200.825273 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -671.739540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.739540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.907689 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -194.995 Base-Backbone interact. energy: -1.220 local terms energy: -196.523622 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -656.772690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.772690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.182317 (E_RNA) where: Base-Base interactions energy: -470.733 where: short stacking energy: -200.553 Base-Backbone interact. energy: -0.915 local terms energy: -187.534693 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -59.303 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -535.463910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428456 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.878 local terms energy: -171.808864 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.212 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -502.345855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798006 (E_RNA) where: Base-Base interactions energy: -327.585 where: short stacking energy: -148.136 Base-Backbone interact. energy: 0.066 local terms energy: -175.279540 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -474.091264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.091264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389985 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -146.973 Base-Backbone interact. energy: -1.075 local terms energy: -159.069652 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -450.945023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.945023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530075 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.619 local terms energy: -143.168207 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -432.560437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.083811 (E_RNA) where: Base-Base interactions energy: -273.843 where: short stacking energy: -116.460 Base-Backbone interact. energy: -1.123 local terms energy: -158.117729 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -28.306 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -712.023245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.023245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.112691 (E_RNA) where: Base-Base interactions energy: -493.624 where: short stacking energy: -212.681 Base-Backbone interact. energy: -0.922 local terms energy: -219.566205 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -674.534240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.534240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985343 (E_RNA) where: Base-Base interactions energy: -468.458 where: short stacking energy: -189.422 Base-Backbone interact. energy: -1.301 local terms energy: -205.226939 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -690.662959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.008350 (E_RNA) where: Base-Base interactions energy: -482.202 where: short stacking energy: -204.911 Base-Backbone interact. energy: 0.726 local terms energy: -209.532617 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -663.529599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.529599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.894354 (E_RNA) where: Base-Base interactions energy: -465.740 where: short stacking energy: -187.136 Base-Backbone interact. energy: 1.526 local terms energy: -200.679644 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -58.016 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -648.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.344530 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -195.697 Base-Backbone interact. energy: -0.239 local terms energy: -195.541754 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 3.392 (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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -540.805074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708349 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.794 local terms energy: -160.171307 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 2.903 (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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -474.829793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.829793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469992 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.055 local terms energy: -163.044983 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.172 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -490.433793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960479 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -137.162 Base-Backbone interact. energy: 0.564 local terms energy: -177.512838 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -487.099817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449409 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -146.286 Base-Backbone interact. energy: 0.353 local terms energy: -146.761301 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.074 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -423.564342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.564342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.591090 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.486 local terms energy: -141.549465 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -712.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.471625 (E_RNA) where: Base-Base interactions energy: -497.055 where: short stacking energy: -216.577 Base-Backbone interact. energy: -0.911 local terms energy: -217.506388 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 2.496 (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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -680.639991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.639991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.170552 (E_RNA) where: Base-Base interactions energy: -479.410 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.622 local terms energy: -201.138638 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.314 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -677.455025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.455025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.860657 (E_RNA) where: Base-Base interactions energy: -490.489 where: short stacking energy: -207.256 Base-Backbone interact. energy: -1.480 local terms energy: -185.892375 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -666.415251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.949387 (E_RNA) where: Base-Base interactions energy: -457.083 where: short stacking energy: -209.014 Base-Backbone interact. energy: -0.535 local terms energy: -212.331545 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -651.976789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.976789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.411179 (E_RNA) where: Base-Base interactions energy: -475.786 where: short stacking energy: -203.405 Base-Backbone interact. energy: -0.668 local terms energy: -175.957042 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -524.137123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506724 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.775 local terms energy: -171.197656 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -44.129 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -474.197528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606193 (E_RNA) where: Base-Base interactions energy: -314.220 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.326 local terms energy: -161.060327 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.385 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -495.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826929 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.848 local terms energy: -169.965635 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -455.581037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.581037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.351975 (E_RNA) where: Base-Base interactions energy: -299.395 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.567 local terms energy: -156.389578 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -426.200398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.200398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.578262 (E_RNA) where: Base-Base interactions energy: -312.515 where: short stacking energy: -127.664 Base-Backbone interact. energy: 1.726 local terms energy: -115.789205 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -684.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100739 (E_RNA) where: Base-Base interactions energy: -483.816 where: short stacking energy: -204.466 Base-Backbone interact. energy: -0.942 local terms energy: -200.342937 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -694.896475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.896475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.703479 (E_RNA) where: Base-Base interactions energy: -478.961 where: short stacking energy: -211.805 Base-Backbone interact. energy: 0.062 local terms energy: -217.804536 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -61.097 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -677.829779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.181674 (E_RNA) where: Base-Base interactions energy: -474.930 where: short stacking energy: -200.950 Base-Backbone interact. energy: -1.567 local terms energy: -201.684689 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -669.843758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.843758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.397450 (E_RNA) where: Base-Base interactions energy: -473.689 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.222 local terms energy: -198.486320 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -62.735 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -658.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.757099 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.567 local terms energy: -191.625119 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -53.362 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -566.560931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845653 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.277 local terms energy: -189.523794 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -498.683833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903572 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.573 local terms energy: -161.007916 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -458.925779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.925779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.689182 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.465 local terms energy: -140.070098 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -461.999469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737544 (E_RNA) where: Base-Base interactions energy: -303.847 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.263 local terms energy: -158.627672 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -34.569 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -468.053957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333525 (E_RNA) where: Base-Base interactions energy: -316.799 where: short stacking energy: -139.701 Base-Backbone interact. energy: -1.391 local terms energy: -151.143486 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -20.364 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -695.030482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.030482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.212616 (E_RNA) where: Base-Base interactions energy: -477.385 where: short stacking energy: -199.602 Base-Backbone interact. energy: -1.599 local terms energy: -218.229070 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -699.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.988721 (E_RNA) where: Base-Base interactions energy: -489.202 where: short stacking energy: -215.194 Base-Backbone interact. energy: 0.413 local terms energy: -213.200203 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -61.625 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: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -682.481624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.481624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.898300 (E_RNA) where: Base-Base interactions energy: -487.219 where: short stacking energy: -194.948 Base-Backbone interact. energy: -1.320 local terms energy: -194.359373 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -662.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.557389 (E_RNA) where: Base-Base interactions energy: -457.546 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.169 local terms energy: -204.842213 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -667.722920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.722920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.442963 (E_RNA) where: Base-Base interactions energy: -471.906 where: short stacking energy: -210.536 Base-Backbone interact. energy: -0.867 local terms energy: -199.670198 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -522.935354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.935354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.282986 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -169.177 Base-Backbone interact. energy: -1.025 local terms energy: -154.835723 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -564.676103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315847 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.580 local terms energy: -192.025771 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 6.640 (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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -466.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657484 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.476 local terms energy: -153.065947 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -28.699 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -468.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158808 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.233 local terms energy: -152.389911 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -31.584 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -429.853014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.131873 (E_RNA) where: Base-Base interactions energy: -294.794 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.715 local terms energy: -134.622522 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -722.958364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.958364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.891241 (E_RNA) where: Base-Base interactions energy: -503.690 where: short stacking energy: -231.177 Base-Backbone interact. energy: -0.311 local terms energy: -220.889406 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -60.532 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -700.142372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.142372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.566415 (E_RNA) where: Base-Base interactions energy: -506.130 where: short stacking energy: -217.682 Base-Backbone interact. energy: 1.765 local terms energy: -198.201141 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -665.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.967251 (E_RNA) where: Base-Base interactions energy: -461.207 where: short stacking energy: -202.021 Base-Backbone interact. energy: 0.450 local terms energy: -205.210202 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -58.665 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -652.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.119338 (E_RNA) where: Base-Base interactions energy: -465.850 where: short stacking energy: -196.497 Base-Backbone interact. energy: 0.076 local terms energy: -187.345573 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -663.471541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.471541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.414340 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -191.406 Base-Backbone interact. energy: -0.577 local terms energy: -203.305571 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197559 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.679 local terms energy: -175.640845 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 1.813 (S_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: 326 Temperature: 1.200000 Total energy: -598.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643242 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -195.248 Base-Backbone interact. energy: -0.081 local terms energy: -184.647410 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 1.438 (S_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: 326 Temperature: 1.250000 Total energy: -484.465999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.465999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.722981 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -143.722 Base-Backbone interact. energy: 0.011 local terms energy: -164.338611 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -446.751574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.751574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.965633 (E_RNA) where: Base-Base interactions energy: -314.164 where: short stacking energy: -124.658 Base-Backbone interact. energy: 2.572 local terms energy: -138.373611 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 3.214 (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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -449.671707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.671707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.138519 (E_RNA) where: Base-Base interactions energy: -288.278 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.966 local terms energy: -161.893792 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -27.308 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -704.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.897290 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -215.263 Base-Backbone interact. energy: -0.372 local terms energy: -208.360867 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 2.306 (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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -696.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.162757 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -211.232 Base-Backbone interact. energy: -0.890 local terms energy: -210.315476 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -60.629 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -667.432373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.432373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.450754 (E_RNA) where: Base-Base interactions energy: -467.070 where: short stacking energy: -204.553 Base-Backbone interact. energy: -0.171 local terms energy: -200.209484 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -682.829778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.829778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.500070 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -205.517 Base-Backbone interact. energy: -0.500 local terms energy: -198.371927 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 2.670 (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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -659.039753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.039753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.234955 (E_RNA) where: Base-Base interactions energy: -463.211 where: short stacking energy: -191.656 Base-Backbone interact. energy: -1.182 local terms energy: -194.842593 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -607.508127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.508127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352418 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -197.043 Base-Backbone interact. energy: -0.229 local terms energy: -183.290515 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -529.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661118 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -166.964 Base-Backbone interact. energy: 0.975 local terms energy: -176.897266 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -474.637111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.637111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.445694 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -127.131 Base-Backbone interact. energy: -2.145 local terms energy: -142.896926 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -31.296 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -476.983125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.983125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299310 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.903 local terms energy: -151.812578 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -430.413044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.413044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.846038 (E_RNA) where: Base-Base interactions energy: -295.175 where: short stacking energy: -125.548 Base-Backbone interact. energy: 0.689 local terms energy: -136.360175 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -708.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.789285 (E_RNA) where: Base-Base interactions energy: -482.929 where: short stacking energy: -219.344 Base-Backbone interact. energy: -1.314 local terms energy: -228.545936 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 3.937 (S_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: 328 Temperature: 0.950000 Total energy: -691.613750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.177817 (E_RNA) where: Base-Base interactions energy: -477.117 where: short stacking energy: -213.640 Base-Backbone interact. energy: -0.245 local terms energy: -216.816603 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 2.564 (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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -664.196127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.196127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.872754 (E_RNA) where: Base-Base interactions energy: -454.519 where: short stacking energy: -196.978 Base-Backbone interact. energy: 0.182 local terms energy: -213.534949 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -651.628295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.628295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.824682 (E_RNA) where: Base-Base interactions energy: -456.301 where: short stacking energy: -191.481 Base-Backbone interact. energy: -1.168 local terms energy: -194.355242 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -654.551559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.551559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.981092 (E_RNA) where: Base-Base interactions energy: -457.257 where: short stacking energy: -189.249 Base-Backbone interact. energy: -1.035 local terms energy: -196.689260 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -55.448 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -607.915641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591368 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -181.356 Base-Backbone interact. energy: -0.899 local terms energy: -194.554730 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -58.734 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -546.107473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460785 (E_RNA) where: Base-Base interactions energy: -361.612 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.190 local terms energy: -185.659193 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -43.047 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -476.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701003 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -141.043 Base-Backbone interact. energy: 1.306 local terms energy: -152.491698 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -457.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.526969 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.356 local terms energy: -163.585759 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -28.464 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: 328 Temperature: 1.350000 Total energy: -469.805316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.805316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555135 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.257 local terms energy: -152.214194 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -714.133032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.133032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.374894 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -219.969 Base-Backbone interact. energy: -1.413 local terms energy: -211.274909 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 2.242 (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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -694.438836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.438836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.820544 (E_RNA) where: Base-Base interactions energy: -485.638 where: short stacking energy: -207.406 Base-Backbone interact. energy: -0.570 local terms energy: -210.612554 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 2.382 (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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -670.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.231292 (E_RNA) where: Base-Base interactions energy: -467.112 where: short stacking energy: -200.248 Base-Backbone interact. energy: -0.871 local terms energy: -204.249035 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -61.112 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -659.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.569729 (E_RNA) where: Base-Base interactions energy: -461.219 where: short stacking energy: -188.168 Base-Backbone interact. energy: -1.761 local terms energy: -196.588856 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -667.476959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.476959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.739066 (E_RNA) where: Base-Base interactions energy: -465.876 where: short stacking energy: -194.622 Base-Backbone interact. energy: -1.124 local terms energy: -200.738695 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -590.329070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406527 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -175.111 Base-Backbone interact. energy: -1.405 local terms energy: -179.511866 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.205587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.205587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.741862 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -153.145 Base-Backbone interact. energy: 1.595 local terms energy: -163.192826 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -35.717 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -487.063769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.063769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.111374 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -154.028 Base-Backbone interact. energy: 1.232 local terms energy: -157.027000 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -460.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683049 (E_RNA) where: Base-Base interactions energy: -308.656 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.711 local terms energy: -152.316088 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -451.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.083849 (E_RNA) where: Base-Base interactions energy: -284.995 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.125 local terms energy: -166.963988 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -34.648 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: 330 Temperature: 0.900000 Total energy: -712.524638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.524638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.295721 (E_RNA) where: Base-Base interactions energy: -498.837 where: short stacking energy: -218.224 Base-Backbone interact. energy: -1.285 local terms energy: -215.173670 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -695.417946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.417946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.994199 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -209.990 Base-Backbone interact. energy: -0.925 local terms energy: -194.822103 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -60.846 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -674.022079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.022079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.471466 (E_RNA) where: Base-Base interactions energy: -457.951 where: short stacking energy: -204.818 Base-Backbone interact. energy: -0.430 local terms energy: -216.090475 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -645.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.876122 (E_RNA) where: Base-Base interactions energy: -455.010 where: short stacking energy: -198.962 Base-Backbone interact. energy: -0.453 local terms energy: -192.413507 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -669.806370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.925188 (E_RNA) where: Base-Base interactions energy: -480.806 where: short stacking energy: -217.968 Base-Backbone interact. energy: -0.731 local terms energy: -188.388624 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -589.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663285 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.473 local terms energy: -187.605249 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.561 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: 330 Temperature: 1.200000 Total energy: -533.631641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.631641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950703 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -174.518 Base-Backbone interact. energy: 0.198 local terms energy: -170.900894 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -468.180305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.180305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.459741 (E_RNA) where: Base-Base interactions energy: -311.449 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.426 local terms energy: -156.584947 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -437.417667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.417667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473237 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -122.912 Base-Backbone interact. energy: 1.337 local terms energy: -137.687000 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -20.165 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -415.898697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.898697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785835 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.247 local terms energy: -149.971916 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 2.887 (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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -715.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.531827 (E_RNA) where: Base-Base interactions energy: -496.863 where: short stacking energy: -218.789 Base-Backbone interact. energy: -0.839 local terms energy: -220.829697 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -702.739564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.909547 (E_RNA) where: Base-Base interactions energy: -498.438 where: short stacking energy: -208.523 Base-Backbone interact. energy: -0.217 local terms energy: -206.254793 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -59.472 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -661.746034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.111007 (E_RNA) where: Base-Base interactions energy: -464.851 where: short stacking energy: -211.326 Base-Backbone interact. energy: 2.567 local terms energy: -199.826800 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -56.484 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: 331 Temperature: 1.050000 Total energy: -654.678267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.678267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.871169 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -192.030 Base-Backbone interact. energy: -1.730 local terms energy: -201.840351 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -635.883485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.883485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.589203 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.092 local terms energy: -200.059758 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -54.818 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -589.011008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629736 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -173.839 Base-Backbone interact. energy: -1.824 local terms energy: -172.910666 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -37.880 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -545.826146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488213 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.587 local terms energy: -156.165134 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -461.133541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907175 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -138.071 Base-Backbone interact. energy: 0.188 local terms energy: -164.115035 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 1.774 (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: 331 Temperature: 1.300000 Total energy: -439.193369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.193369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576233 (E_RNA) where: Base-Base interactions energy: -296.047 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.925 local terms energy: -142.604724 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -408.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.140104 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -118.798 Base-Backbone interact. energy: 0.751 local terms energy: -140.520844 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -711.033070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.637486 (E_RNA) where: Base-Base interactions energy: -502.806 where: short stacking energy: -221.161 Base-Backbone interact. energy: -1.498 local terms energy: -209.333665 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 2.604 (S_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: 332 Temperature: 0.950000 Total energy: -697.445796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.445796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.220052 (E_RNA) where: Base-Base interactions energy: -482.863 where: short stacking energy: -211.005 Base-Backbone interact. energy: -0.459 local terms energy: -215.898092 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 1.774 (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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -674.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.089522 (E_RNA) where: Base-Base interactions energy: -464.846 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.561 local terms energy: -209.682804 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -650.206578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.206578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.505638 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -200.939 Base-Backbone interact. energy: 1.846 local terms energy: -203.889315 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -619.897644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.897644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.219933 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -186.766 Base-Backbone interact. energy: -0.300 local terms energy: -184.584877 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -650.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.753288 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -197.964 Base-Backbone interact. energy: -0.235 local terms energy: -202.265395 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 3.555 (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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.261031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761844 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.296 local terms energy: -176.148874 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 2.501 (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: 332 Temperature: 1.250000 Total energy: -454.824545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.824545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651518 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -150.252 Base-Backbone interact. energy: 2.325 local terms energy: -143.546431 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -32.092 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -444.051569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.111275 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -127.876 Base-Backbone interact. energy: 3.159 local terms energy: -136.784445 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -459.471616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.471616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.035135 (E_RNA) where: Base-Base interactions energy: -317.926 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.892 local terms energy: -141.217600 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -703.048613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.048613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.061537 (E_RNA) where: Base-Base interactions energy: -497.866 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.651 local terms energy: -206.545353 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -692.373922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.373922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.773482 (E_RNA) where: Base-Base interactions energy: -487.138 where: short stacking energy: -216.364 Base-Backbone interact. energy: -0.950 local terms energy: -207.685263 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 3.400 (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: 333 Temperature: 1.000000 Total energy: -672.703878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.703878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.981648 (E_RNA) where: Base-Base interactions energy: -476.269 where: short stacking energy: -191.735 Base-Backbone interact. energy: 2.700 local terms energy: -199.412589 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -629.321488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.932291 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -193.233 Base-Backbone interact. energy: 1.197 local terms energy: -198.568832 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.669 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -660.491168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.491168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.747350 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -191.229 Base-Backbone interact. energy: -0.795 local terms energy: -208.315952 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -643.592711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.592711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667775 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -188.981 Base-Backbone interact. energy: -0.678 local terms energy: -198.608873 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -568.670118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007837 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.257 local terms energy: -163.637724 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.146 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -466.000292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.000292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.894501 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -138.677 Base-Backbone interact. energy: 0.455 local terms energy: -156.497939 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -27.934 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -430.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.870421 (E_RNA) where: Base-Base interactions energy: -286.294 where: short stacking energy: -117.862 Base-Backbone interact. energy: -1.611 local terms energy: -144.966066 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 2.866 (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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -443.305602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.305602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.024881 (E_RNA) where: Base-Base interactions energy: -310.401 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.692 local terms energy: -133.931446 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -24.278 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -707.598393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.598393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.688578 (E_RNA) where: Base-Base interactions energy: -504.208 where: short stacking energy: -215.088 Base-Backbone interact. energy: -0.699 local terms energy: -205.782222 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -704.883529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.883529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.823799 (E_RNA) where: Base-Base interactions energy: -496.528 where: short stacking energy: -213.779 Base-Backbone interact. energy: -0.932 local terms energy: -211.363370 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -678.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.365691 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -192.057 Base-Backbone interact. energy: -1.543 local terms energy: -195.233087 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -617.053925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.053925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.501325 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -186.783 Base-Backbone interact. energy: -0.873 local terms energy: -195.786702 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -55.108 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -658.893848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.893848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.532523 (E_RNA) where: Base-Base interactions energy: -466.839 where: short stacking energy: -188.391 Base-Backbone interact. energy: -1.608 local terms energy: -193.086099 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -625.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.658309 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -188.697 Base-Backbone interact. energy: -0.079 local terms energy: -190.553760 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -60.503 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -571.961789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841009 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.200 local terms energy: -176.755308 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -46.302 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -469.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868607 (E_RNA) where: Base-Base interactions energy: -307.815 where: short stacking energy: -139.276 Base-Backbone interact. energy: 0.304 local terms energy: -163.357341 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -27.657 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -461.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.881809 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.069 local terms energy: -141.933756 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -432.509693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.509693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.232820 (E_RNA) where: Base-Base interactions energy: -293.774 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.053 local terms energy: -140.405710 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -25.845 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -721.620580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.620580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.185397 (E_RNA) where: Base-Base interactions energy: -503.396 where: short stacking energy: -218.755 Base-Backbone interact. energy: -1.433 local terms energy: -219.356162 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -57.881 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -699.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.646467 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -212.218 Base-Backbone interact. energy: 0.645 local terms energy: -202.163486 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -58.307 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -669.997601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.997601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.997673 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -195.553 Base-Backbone interact. energy: -0.609 local terms energy: -193.778726 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -666.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.286924 (E_RNA) where: Base-Base interactions energy: -456.025 where: short stacking energy: -204.169 Base-Backbone interact. energy: 1.961 local terms energy: -215.223164 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -617.357590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.357590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582700 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -185.386 Base-Backbone interact. energy: -0.632 local terms energy: -189.995150 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -579.286708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986669 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -165.513 Base-Backbone interact. energy: -1.107 local terms energy: -187.122815 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.274 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -602.865090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152666 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.650 local terms energy: -181.953671 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -487.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.391761 (E_RNA) where: Base-Base interactions energy: -320.299 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.201 local terms energy: -167.891190 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -28.514 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -442.486186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.486186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.324187 (E_RNA) where: Base-Base interactions energy: -297.802 where: short stacking energy: -135.798 Base-Backbone interact. energy: 3.993 local terms energy: -149.515110 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -32.532 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -454.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600616 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -132.997 Base-Backbone interact. energy: 3.088 local terms energy: -154.048921 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -39.372 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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -722.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.486384 (E_RNA) where: Base-Base interactions energy: -508.528 where: short stacking energy: -211.218 Base-Backbone interact. energy: -1.001 local terms energy: -215.956892 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -58.442 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -704.306835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.306835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.234931 (E_RNA) where: Base-Base interactions energy: -492.376 where: short stacking energy: -196.186 Base-Backbone interact. energy: -0.249 local terms energy: -213.609967 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -56.055 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -684.441140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.441140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.373162 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.165 local terms energy: -215.534421 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 1.932 (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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -660.041067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.041067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.349729 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.863 local terms energy: -192.949974 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -601.819431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938666 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.316 local terms energy: -200.157476 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -593.969917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509376 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -157.941 Base-Backbone interact. energy: 0.091 local terms energy: -194.456855 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. 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: -489.737032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.737032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265469 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -142.945 Base-Backbone interact. energy: 0.125 local terms energy: -150.752358 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -601.793759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012515 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -184.052 Base-Backbone interact. energy: 0.175 local terms energy: -168.318637 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -472.259818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991343 (E_RNA) where: Base-Base interactions energy: -311.262 where: short stacking energy: -139.610 Base-Backbone interact. energy: 3.944 local terms energy: -165.672929 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -29.854 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -427.492791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.492791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867965 (E_RNA) where: Base-Base interactions energy: -289.253 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.620 local terms energy: -137.994940 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -719.549283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.549283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.227560 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -216.584 Base-Backbone interact. energy: -1.145 local terms energy: -207.997960 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 2.678 (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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -697.414382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.414382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.107008 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -197.217 Base-Backbone interact. energy: -0.849 local terms energy: -215.624527 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 2.693 (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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -687.591409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.591409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.317090 (E_RNA) where: Base-Base interactions energy: -479.244 where: short stacking energy: -205.285 Base-Backbone interact. energy: -1.714 local terms energy: -209.359120 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -666.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.110296 (E_RNA) where: Base-Base interactions energy: -464.708 where: short stacking energy: -195.788 Base-Backbone interact. energy: -1.102 local terms energy: -201.299875 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -618.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.330888 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -187.579 Base-Backbone interact. energy: 1.071 local terms energy: -200.521437 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -591.538592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.368446 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -173.986 Base-Backbone interact. energy: -1.161 local terms energy: -189.383686 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 2.830 (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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -480.388328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.967152 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -147.113 Base-Backbone interact. energy: 0.371 local terms energy: -152.742687 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -26.944 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -578.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782530 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.691 local terms energy: -174.641984 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -55.013 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -460.505390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643700 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -140.879 Base-Backbone interact. energy: 0.229 local terms energy: -156.176486 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -454.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.270066 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -136.678 Base-Backbone interact. energy: 1.477 local terms energy: -145.548733 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.939 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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -714.772286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.772286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.467188 (E_RNA) where: Base-Base interactions energy: -510.251 where: short stacking energy: -215.080 Base-Backbone interact. energy: -1.527 local terms energy: -206.689099 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 3.695 (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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -691.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.583021 (E_RNA) where: Base-Base interactions energy: -490.835 where: short stacking energy: -205.314 Base-Backbone interact. energy: -0.768 local terms energy: -203.979347 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. 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: -670.880476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.880476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209178 (E_RNA) where: Base-Base interactions energy: -472.718 where: short stacking energy: -191.093 Base-Backbone interact. energy: -0.627 local terms energy: -197.864191 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -48.842 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -644.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.687559 (E_RNA) where: Base-Base interactions energy: -462.820 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.466 local terms energy: -183.401646 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -55.340 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -625.884601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.884601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.282136 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -193.089 Base-Backbone interact. energy: -1.267 local terms energy: -188.486752 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.528 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -617.368204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.368204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.141412 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -196.638 Base-Backbone interact. energy: -1.806 local terms energy: -192.076980 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -553.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039736 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.660 local terms energy: -189.182917 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -39.953 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: 338 Temperature: 1.250000 Total energy: -500.817709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910670 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -156.068 Base-Backbone interact. energy: 0.725 local terms energy: -163.547085 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -467.439523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616222 (E_RNA) where: Base-Base interactions energy: -323.986 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.207 local terms energy: -146.423529 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -30.914 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -459.247127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.247127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.513947 (E_RNA) where: Base-Base interactions energy: -331.488 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.238 local terms energy: -130.787544 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 3.267 (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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -708.393533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.393533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.649755 (E_RNA) where: Base-Base interactions energy: -496.237 where: short stacking energy: -208.072 Base-Backbone interact. energy: -0.013 local terms energy: -213.399241 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -60.106 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -707.946564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.946564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.990842 (E_RNA) where: Base-Base interactions energy: -496.284 where: short stacking energy: -223.180 Base-Backbone interact. energy: -0.428 local terms energy: -214.279227 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -678.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.408107 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -191.311 Base-Backbone interact. energy: -0.159 local terms energy: -198.774879 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -678.704970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.704970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.683729 (E_RNA) where: Base-Base interactions energy: -480.509 where: short stacking energy: -193.768 Base-Backbone interact. energy: -2.030 local terms energy: -198.145461 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -636.886106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.886106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.181357 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -193.293 Base-Backbone interact. energy: 0.175 local terms energy: -201.456487 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -626.465329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.465329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515491 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -183.646 Base-Backbone interact. energy: -0.361 local terms energy: -185.364786 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -579.044374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412608 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.100 local terms energy: -185.919113 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.351 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -521.047824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.107997 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.511 local terms energy: -158.428124 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -458.416240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.416240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.579494 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -142.018 Base-Backbone interact. energy: 1.591 local terms energy: -143.557054 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 2.163 (S_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: 339 Temperature: 1.350000 Total energy: -456.519332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.519332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.197308 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -133.760 Base-Backbone interact. energy: 0.727 local terms energy: -165.407387 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 2.678 (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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -711.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.775403 (E_RNA) where: Base-Base interactions energy: -496.256 where: short stacking energy: -210.618 Base-Backbone interact. energy: -2.977 local terms energy: -214.542345 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -692.124205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.124205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.530688 (E_RNA) where: Base-Base interactions energy: -478.879 where: short stacking energy: -209.559 Base-Backbone interact. energy: -0.493 local terms energy: -216.158863 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -663.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.895770 (E_RNA) where: Base-Base interactions energy: -468.512 where: short stacking energy: -188.330 Base-Backbone interact. energy: -1.098 local terms energy: -196.285209 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -56.294 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -660.619909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.619909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.823466 (E_RNA) where: Base-Base interactions energy: -466.063 where: short stacking energy: -196.061 Base-Backbone interact. energy: -0.067 local terms energy: -194.692788 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -53.871 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -643.271042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.271042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.175318 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -185.688 Base-Backbone interact. energy: -0.423 local terms energy: -190.840464 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -55.384 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -620.271531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.061394 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -192.258 Base-Backbone interact. energy: 1.475 local terms energy: -191.733119 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -522.370372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522852 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.767 local terms energy: -174.227000 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -559.047350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.047350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921817 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.684 local terms energy: -173.031124 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.001 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -466.699774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.912356 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.623 local terms energy: -146.595756 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -28.261 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -465.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.154180 (E_RNA) where: Base-Base interactions energy: -333.618 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.380 local terms energy: -135.156003 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -28.905 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -710.676140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.676140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.745761 (E_RNA) where: Base-Base interactions energy: -500.289 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.957 local terms energy: -211.500237 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -694.580688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.580688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.332669 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -206.696 Base-Backbone interact. energy: 1.765 local terms energy: -213.900913 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -58.660 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -672.123784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.123784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.113660 (E_RNA) where: Base-Base interactions energy: -482.489 where: short stacking energy: -215.092 Base-Backbone interact. energy: -1.143 local terms energy: -190.481100 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -55.532 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -669.985912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.985912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.794771 (E_RNA) where: Base-Base interactions energy: -471.332 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.824 local terms energy: -199.639387 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -54.867 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -646.736885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.736885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.983579 (E_RNA) where: Base-Base interactions energy: -475.799 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.962 local terms energy: -170.222708 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -622.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.844704 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -183.585 Base-Backbone interact. energy: 2.022 local terms energy: -193.164781 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -504.749580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223952 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.256 local terms energy: -157.850885 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.129462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966510 (E_RNA) where: Base-Base interactions energy: -322.807 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.963 local terms energy: -167.197273 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -471.796600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.014122 (E_RNA) where: Base-Base interactions energy: -314.455 where: short stacking energy: -135.666 Base-Backbone interact. energy: -0.191 local terms energy: -160.367886 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -34.160 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -441.702916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.824907 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.923 local terms energy: -142.593040 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -716.092851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.092851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.136891 (E_RNA) where: Base-Base interactions energy: -498.095 where: short stacking energy: -207.320 Base-Backbone interact. energy: -0.455 local terms energy: -220.586696 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -691.399706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.399706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.796977 (E_RNA) where: Base-Base interactions energy: -485.276 where: short stacking energy: -202.363 Base-Backbone interact. energy: 1.229 local terms energy: -210.749673 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -680.039508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.039508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.203830 (E_RNA) where: Base-Base interactions energy: -476.824 where: short stacking energy: -202.172 Base-Backbone interact. energy: -0.510 local terms energy: -204.870499 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -658.228215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.729512 (E_RNA) where: Base-Base interactions energy: -461.850 where: short stacking energy: -202.384 Base-Backbone interact. energy: -0.377 local terms energy: -199.502915 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -652.459086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.459086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020642 (E_RNA) where: Base-Base interactions energy: -454.792 where: short stacking energy: -203.226 Base-Backbone interact. energy: -0.422 local terms energy: -197.806622 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -52.061 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -620.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.494401 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -174.274 Base-Backbone interact. energy: -2.390 local terms energy: -169.688688 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -484.140360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.284943 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.323 local terms energy: -148.629934 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 2.145 (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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -479.741671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.793123 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.671 local terms energy: -147.768903 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -29.849 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -443.415442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.754331 (E_RNA) where: Base-Base interactions energy: -308.003 where: short stacking energy: -126.579 Base-Backbone interact. energy: 0.340 local terms energy: -136.091002 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -438.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.232772 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -134.153 Base-Backbone interact. energy: -1.408 local terms energy: -136.621679 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -718.870386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.870386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.815238 (E_RNA) where: Base-Base interactions energy: -508.062 where: short stacking energy: -217.055 Base-Backbone interact. energy: -0.120 local terms energy: -212.634080 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -692.677084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.677084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.289676 (E_RNA) where: Base-Base interactions energy: -498.153 where: short stacking energy: -209.810 Base-Backbone interact. energy: -0.362 local terms energy: -196.774410 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -692.329960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.329960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.355556 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -205.590 Base-Backbone interact. energy: -0.575 local terms energy: -202.051749 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -57.893 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -675.145668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.145668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.854769 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -204.521 Base-Backbone interact. energy: -0.456 local terms energy: -197.691094 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -619.079621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.079621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094921 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -187.127 Base-Backbone interact. energy: -2.093 local terms energy: -184.746594 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.975 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -628.401080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.401080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.587375 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -183.379 Base-Backbone interact. energy: -0.637 local terms energy: -182.511896 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -493.857952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.298571 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.409 local terms energy: -160.833183 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.752 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -504.773685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254698 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.952 local terms energy: -162.551529 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -34.512 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -475.227801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.227801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085432 (E_RNA) where: Base-Base interactions energy: -325.726 where: short stacking energy: -142.538 Base-Backbone interact. energy: -1.142 local terms energy: -149.217533 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -34.010 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: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -448.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.527459 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.749 local terms energy: -133.649467 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -703.336716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.336716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.704940 (E_RNA) where: Base-Base interactions energy: -494.728 where: short stacking energy: -216.254 Base-Backbone interact. energy: 0.179 local terms energy: -212.156186 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -699.379297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.379297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.226189 (E_RNA) where: Base-Base interactions energy: -490.713 where: short stacking energy: -209.081 Base-Backbone interact. energy: -1.041 local terms energy: -210.472441 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -61.342 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -676.100082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.100082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329585 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -208.826 Base-Backbone interact. energy: -1.061 local terms energy: -208.960308 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -58.215 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -656.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.336434 (E_RNA) where: Base-Base interactions energy: -456.732 where: short stacking energy: -201.331 Base-Backbone interact. energy: -0.506 local terms energy: -201.099169 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -55.971 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -640.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.802804 (E_RNA) where: Base-Base interactions energy: -455.967 where: short stacking energy: -188.494 Base-Backbone interact. energy: -0.963 local terms energy: -185.873020 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -54.519 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -615.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.634776 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -187.300 Base-Backbone interact. energy: -1.164 local terms energy: -178.721808 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.610 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -494.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.866731 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -138.775 Base-Backbone interact. energy: 5.137 local terms energy: -149.954046 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -492.794141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719293 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.484 local terms energy: -155.778347 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.833 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -456.966593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.966593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.358859 (E_RNA) where: Base-Base interactions energy: -303.897 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.384 local terms energy: -153.078429 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -456.202336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.524648 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.228 local terms energy: -143.083140 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -700.603291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.603291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.626950 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -208.149 Base-Backbone interact. energy: -0.301 local terms energy: -213.751678 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -678.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.378475 (E_RNA) where: Base-Base interactions energy: -479.873 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.498 local terms energy: -201.007816 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 2.956 (S_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: 345 Temperature: 1.000000 Total energy: -686.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.185947 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -204.706 Base-Backbone interact. energy: -1.986 local terms energy: -207.918003 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -59.363 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -673.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.946715 (E_RNA) where: Base-Base interactions energy: -475.490 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.355 local terms energy: -200.101233 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -61.036 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -655.601335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.601335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.547719 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -201.381 Base-Backbone interact. energy: 0.156 local terms energy: -183.101440 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -59.539 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -614.276383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.000479 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -187.727 Base-Backbone interact. energy: -0.112 local terms energy: -184.441690 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -53.986 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -483.964066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151473 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -149.344 Base-Backbone interact. energy: 1.773 local terms energy: -150.830535 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -455.779550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.085559 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -146.817 Base-Backbone interact. energy: 0.833 local terms energy: -141.596827 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -33.423 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -466.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568959 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.131 local terms energy: -162.611882 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -455.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342820 (E_RNA) where: Base-Base interactions energy: -299.400 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.548 local terms energy: -158.394447 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.131 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -713.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.311405 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -217.777 Base-Backbone interact. energy: -0.710 local terms energy: -213.802070 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -60.136 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -691.715345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.715345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.492659 (E_RNA) where: Base-Base interactions energy: -488.243 where: short stacking energy: -217.063 Base-Backbone interact. energy: -1.742 local terms energy: -204.507506 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 2.777 (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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -688.500042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.500042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.593680 (E_RNA) where: Base-Base interactions energy: -473.748 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.966 local terms energy: -216.879476 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -670.116589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.116589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.360410 (E_RNA) where: Base-Base interactions energy: -466.336 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.913 local terms energy: -206.111814 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -645.515412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.515412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.818936 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -183.429 Base-Backbone interact. energy: -1.173 local terms energy: -184.369011 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -47.014 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -651.195274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.195274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.514159 (E_RNA) where: Base-Base interactions energy: -467.985 where: short stacking energy: -195.998 Base-Backbone interact. energy: -0.548 local terms energy: -184.981010 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -503.327877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.327877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.573721 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -162.144 Base-Backbone interact. energy: 0.053 local terms energy: -159.565622 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -490.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051011 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.096 local terms energy: -148.228041 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -446.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511611 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -130.661 Base-Backbone interact. energy: -2.167 local terms energy: -134.281457 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -27.382 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -420.393070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.393070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.019720 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -124.485 Base-Backbone interact. energy: 2.392 local terms energy: -141.023690 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -21.803 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -721.805229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.805229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.363087 (E_RNA) where: Base-Base interactions energy: -512.408 where: short stacking energy: -219.334 Base-Backbone interact. energy: -0.091 local terms energy: -211.864287 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -693.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.201294 (E_RNA) where: Base-Base interactions energy: -491.470 where: short stacking energy: -204.566 Base-Backbone interact. energy: -1.361 local terms energy: -202.370274 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -59.098 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -672.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096388 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -204.477 Base-Backbone interact. energy: 0.204 local terms energy: -206.728651 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -53.200 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: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -678.371536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.371536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.826182 (E_RNA) where: Base-Base interactions energy: -476.321 where: short stacking energy: -203.516 Base-Backbone interact. energy: -0.688 local terms energy: -204.816313 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 3.455 (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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -656.986987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.428095 (E_RNA) where: Base-Base interactions energy: -452.197 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.656 local terms energy: -206.574348 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -53.247 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -626.246322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.246322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.578720 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -203.894 Base-Backbone interact. energy: 0.950 local terms energy: -184.949039 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 2.332 (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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -485.421529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735553 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -134.458 Base-Backbone interact. energy: 0.215 local terms energy: -151.520013 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -457.078784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.325557 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.727 local terms energy: -154.619443 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -508.719166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917974 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.329 local terms energy: -173.564819 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -36.950 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -434.040807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.040807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150665 (E_RNA) where: Base-Base interactions energy: -290.734 where: short stacking energy: -134.300 Base-Backbone interact. energy: 1.080 local terms energy: -144.496678 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -711.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.215521 (E_RNA) where: Base-Base interactions energy: -497.229 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.660 local terms energy: -215.326402 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -61.227 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -698.255009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.255009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.754142 (E_RNA) where: Base-Base interactions energy: -493.434 where: short stacking energy: -202.781 Base-Backbone interact. energy: -1.655 local terms energy: -205.665378 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -54.178 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -670.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.905309 (E_RNA) where: Base-Base interactions energy: -453.708 where: short stacking energy: -200.130 Base-Backbone interact. energy: -1.606 local terms energy: -216.591377 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -56.555 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -671.991808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.991808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.057498 (E_RNA) where: Base-Base interactions energy: -477.061 where: short stacking energy: -201.238 Base-Backbone interact. energy: -0.486 local terms energy: -197.511100 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -650.334365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.334365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928629 (E_RNA) where: Base-Base interactions energy: -470.824 where: short stacking energy: -189.242 Base-Backbone interact. energy: -1.254 local terms energy: -180.851089 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -50.161 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -645.902435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.902435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.690696 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.875 local terms energy: -203.836476 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 1.788 (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: 348 Temperature: 1.200000 Total energy: -483.253519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.253519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787098 (E_RNA) where: Base-Base interactions energy: -311.963 where: short stacking energy: -121.722 Base-Backbone interact. energy: 0.437 local terms energy: -172.260804 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -496.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195525 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.212 local terms energy: -169.555431 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -32.241 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -440.477365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589640 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -132.984 Base-Backbone interact. energy: -2.426 local terms energy: -144.678143 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -35.964 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -439.164339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.164339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.801939 (E_RNA) where: Base-Base interactions energy: -301.903 where: short stacking energy: -119.412 Base-Backbone interact. energy: 0.312 local terms energy: -138.210404 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -25.213 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -713.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.823128 (E_RNA) where: Base-Base interactions energy: -503.242 where: short stacking energy: -221.300 Base-Backbone interact. energy: -0.833 local terms energy: -211.748251 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -690.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.334671 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -215.975 Base-Backbone interact. energy: -0.056 local terms energy: -210.714978 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 2.642 (S_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: 349 Temperature: 1.000000 Total energy: -676.268155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.268155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.752109 (E_RNA) where: Base-Base interactions energy: -476.100 where: short stacking energy: -197.709 Base-Backbone interact. energy: -1.677 local terms energy: -199.975613 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -55.336 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -663.357950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.357950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.404209 (E_RNA) where: Base-Base interactions energy: -465.320 where: short stacking energy: -200.178 Base-Backbone interact. energy: -0.355 local terms energy: -199.729488 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -57.404 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -650.121850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.121850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.081221 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -197.552 Base-Backbone interact. energy: 0.342 local terms energy: -196.780848 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.833 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -642.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.990425 (E_RNA) where: Base-Base interactions energy: -458.642 where: short stacking energy: -189.920 Base-Backbone interact. energy: 0.427 local terms energy: -186.775421 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -56.557 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -503.270655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471780 (E_RNA) where: Base-Base interactions energy: -340.700 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.869 local terms energy: -161.903228 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -498.690021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980054 (E_RNA) where: Base-Base interactions energy: -326.538 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.764 local terms energy: -171.677608 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -453.138750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.138750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586189 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.214 local terms energy: -158.749888 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -30.182 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -419.338338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.038113 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -122.802 Base-Backbone interact. energy: -1.364 local terms energy: -137.825803 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -22.653 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -719.282127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.282127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.832542 (E_RNA) where: Base-Base interactions energy: -503.669 where: short stacking energy: -207.864 Base-Backbone interact. energy: -0.720 local terms energy: -217.444047 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -64.813 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -692.084923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.084923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.895732 (E_RNA) where: Base-Base interactions energy: -486.954 where: short stacking energy: -201.423 Base-Backbone interact. energy: 0.833 local terms energy: -207.774321 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -687.065266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.065266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.510903 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -213.639 Base-Backbone interact. energy: -0.609 local terms energy: -210.565213 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 1.446 (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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -670.326974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.326974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.165925 (E_RNA) where: Base-Base interactions energy: -474.254 where: short stacking energy: -197.565 Base-Backbone interact. energy: -1.634 local terms energy: -196.277378 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -59.337 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -671.240413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.240413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.357785 (E_RNA) where: Base-Base interactions energy: -465.060 where: short stacking energy: -191.254 Base-Backbone interact. energy: -1.769 local terms energy: -206.528851 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -58.354 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -638.428613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.546235 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -197.423 Base-Backbone interact. energy: 0.365 local terms energy: -192.167584 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -57.915 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -505.406141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683198 (E_RNA) where: Base-Base interactions energy: -344.923 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.430 local terms energy: -160.330078 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -512.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.724009 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -167.344 Base-Backbone interact. energy: 1.105 local terms energy: -166.654397 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -461.346444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.833466 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.418 local terms energy: -141.366108 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -446.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.277229 (E_RNA) where: Base-Base interactions energy: -282.047 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.589 local terms energy: -164.641344 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -698.795327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.795327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.693856 (E_RNA) where: Base-Base interactions energy: -494.130 where: short stacking energy: -205.695 Base-Backbone interact. energy: 0.550 local terms energy: -208.113761 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -688.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.792114 (E_RNA) where: Base-Base interactions energy: -483.071 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.106 local terms energy: -206.615635 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -57.711 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -683.153275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.153275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.496579 (E_RNA) where: Base-Base interactions energy: -479.561 where: short stacking energy: -206.016 Base-Backbone interact. energy: -0.351 local terms energy: -205.585121 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -657.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.120683 (E_RNA) where: Base-Base interactions energy: -487.392 where: short stacking energy: -206.790 Base-Backbone interact. energy: -1.314 local terms energy: -172.414278 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -59.436 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -663.578686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.578686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.950142 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.312 local terms energy: -197.322723 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -57.676 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -642.619267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.619267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.934883 (E_RNA) where: Base-Base interactions energy: -454.177 where: short stacking energy: -194.055 Base-Backbone interact. energy: -0.149 local terms energy: -190.608956 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -57.025 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -499.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.594173 (E_RNA) where: Base-Base interactions energy: -338.789 where: short stacking energy: -152.834 Base-Backbone interact. energy: 1.617 local terms energy: -162.422850 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -459.027667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.027667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015749 (E_RNA) where: Base-Base interactions energy: -313.102 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.986 local terms energy: -146.927888 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -456.198144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.198144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542919 (E_RNA) where: Base-Base interactions energy: -306.114 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.465 local terms energy: -149.963538 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -36.632 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -455.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.576806 (E_RNA) where: Base-Base interactions energy: -338.177 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.855 local terms energy: -117.544454 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -690.768518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.768518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673096 (E_RNA) where: Base-Base interactions energy: -488.656 where: short stacking energy: -199.732 Base-Backbone interact. energy: 2.368 local terms energy: -206.385812 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -57.295 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -706.147267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.147267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.837982 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -204.048 Base-Backbone interact. energy: -0.540 local terms energy: -214.015124 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -56.670 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -687.572624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.572624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.011718 (E_RNA) where: Base-Base interactions energy: -488.094 where: short stacking energy: -203.659 Base-Backbone interact. energy: -1.125 local terms energy: -200.793192 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 2.439 (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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -667.312238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.422268 (E_RNA) where: Base-Base interactions energy: -465.606 where: short stacking energy: -207.598 Base-Backbone interact. energy: -0.326 local terms energy: -204.490440 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -648.893397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.893397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.043044 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -197.884 Base-Backbone interact. energy: -0.544 local terms energy: -183.654154 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -646.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.817355 (E_RNA) where: Base-Base interactions energy: -461.934 where: short stacking energy: -196.621 Base-Backbone interact. energy: -0.948 local terms energy: -185.935234 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.474 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -492.122878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507664 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.292 local terms energy: -158.636910 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -465.503133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.259419 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.753 local terms energy: -151.589532 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -25.746 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -455.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.136886 (E_RNA) where: Base-Base interactions energy: -306.407 where: short stacking energy: -134.657 Base-Backbone interact. energy: 1.184 local terms energy: -150.913293 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.980 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -415.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460266 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -119.553 Base-Backbone interact. energy: 0.281 local terms energy: -121.876257 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -22.673 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -712.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492326 (E_RNA) where: Base-Base interactions energy: -494.082 where: short stacking energy: -213.934 Base-Backbone interact. energy: 0.038 local terms energy: -221.447857 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 2.539 (S_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: 353 Temperature: 0.950000 Total energy: -698.122598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.122598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.264220 (E_RNA) where: Base-Base interactions energy: -496.003 where: short stacking energy: -216.076 Base-Backbone interact. energy: 1.639 local terms energy: -205.900345 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -59.848 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -672.116432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.116432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.689566 (E_RNA) where: Base-Base interactions energy: -464.786 where: short stacking energy: -202.960 Base-Backbone interact. energy: -1.194 local terms energy: -207.709865 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -669.066324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.066324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.569972 (E_RNA) where: Base-Base interactions energy: -453.787 where: short stacking energy: -192.172 Base-Backbone interact. energy: -0.895 local terms energy: -216.887509 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -61.961 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -643.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.206273 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -182.497 Base-Backbone interact. energy: -1.171 local terms energy: -200.353680 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -629.238039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.238039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.132709 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.805 local terms energy: -186.442298 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -45.582 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -520.946904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.946904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968144 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -152.848 Base-Backbone interact. energy: 0.045 local terms energy: -165.597512 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -33.447 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -473.877896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.877896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434967 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -149.175 Base-Backbone interact. energy: 0.171 local terms energy: -151.514763 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -481.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606792 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -136.520 Base-Backbone interact. energy: 4.122 local terms energy: -166.139442 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -464.295624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.295624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.199522 (E_RNA) where: Base-Base interactions energy: -320.000 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.155 local terms energy: -147.044680 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 2.904 (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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -714.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.262199 (E_RNA) where: Base-Base interactions energy: -500.808 where: short stacking energy: -204.555 Base-Backbone interact. energy: -1.901 local terms energy: -213.552808 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -55.997 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -699.876789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.876789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.335209 (E_RNA) where: Base-Base interactions energy: -494.971 where: short stacking energy: -212.426 Base-Backbone interact. energy: -0.770 local terms energy: -205.593644 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -57.340 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -685.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.942184 (E_RNA) where: Base-Base interactions energy: -484.980 where: short stacking energy: -212.945 Base-Backbone interact. energy: -0.227 local terms energy: -202.735339 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 2.897 (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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -661.060235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.060235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.622025 (E_RNA) where: Base-Base interactions energy: -471.868 where: short stacking energy: -196.001 Base-Backbone interact. energy: -1.335 local terms energy: -190.419490 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 2.562 (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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -654.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.818706 (E_RNA) where: Base-Base interactions energy: -457.949 where: short stacking energy: -192.109 Base-Backbone interact. energy: -1.506 local terms energy: -197.363425 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 2.604 (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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -625.313466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.313466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.780628 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.835 local terms energy: -181.132810 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.952 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -559.450928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683986 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -162.895 Base-Backbone interact. energy: 0.097 local terms energy: -183.060397 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -480.681440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994390 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.513 local terms energy: -164.200134 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -29.357 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -461.972251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375597 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.804 local terms energy: -149.564826 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -38.712 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -439.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.744771 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -129.141 Base-Backbone interact. energy: 0.872 local terms energy: -144.884391 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -21.771 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -700.532545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.532545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.532215 (E_RNA) where: Base-Base interactions energy: -498.631 where: short stacking energy: -201.150 Base-Backbone interact. energy: 0.761 local terms energy: -204.661993 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -57.159 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -694.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.819374 (E_RNA) where: Base-Base interactions energy: -475.791 where: short stacking energy: -212.018 Base-Backbone interact. energy: -1.186 local terms energy: -219.842220 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 2.717 (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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -679.569657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.569657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.512386 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -210.292 Base-Backbone interact. energy: -1.401 local terms energy: -191.868012 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -54.386 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -675.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.177366 (E_RNA) where: Base-Base interactions energy: -463.740 where: short stacking energy: -201.516 Base-Backbone interact. energy: -1.430 local terms energy: -212.007065 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -656.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875614 (E_RNA) where: Base-Base interactions energy: -471.038 where: short stacking energy: -205.197 Base-Backbone interact. energy: -0.419 local terms energy: -187.418544 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -628.807028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.807028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.598489 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -183.678 Base-Backbone interact. energy: -0.783 local terms energy: -186.521916 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 2.791 (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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -520.832598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419225 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -161.403 Base-Backbone interact. energy: 4.846 local terms energy: -162.300327 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -478.921637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336961 (E_RNA) where: Base-Base interactions energy: -337.145 where: short stacking energy: -150.334 Base-Backbone interact. energy: 0.318 local terms energy: -142.510222 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -457.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247106 (E_RNA) where: Base-Base interactions energy: -301.366 where: short stacking energy: -122.550 Base-Backbone interact. energy: -0.723 local terms energy: -156.158038 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -455.776490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066107 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.290 local terms energy: -154.610199 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -702.940278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.940278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.671071 (E_RNA) where: Base-Base interactions energy: -498.900 where: short stacking energy: -210.916 Base-Backbone interact. energy: -0.382 local terms energy: -206.389496 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 2.731 (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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -684.909117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.909117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.307574 (E_RNA) where: Base-Base interactions energy: -485.705 where: short stacking energy: -206.508 Base-Backbone interact. energy: -0.453 local terms energy: -201.148620 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -61.208 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -681.230302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.230302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.140995 (E_RNA) where: Base-Base interactions energy: -472.104 where: short stacking energy: -206.320 Base-Backbone interact. energy: -0.436 local terms energy: -211.600814 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 2.911 (S_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: 356 Temperature: 1.050000 Total energy: -667.845698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.845698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.643511 (E_RNA) where: Base-Base interactions energy: -468.887 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.633 local terms energy: -200.123933 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -642.294911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.294911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.053106 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.720 local terms energy: -195.376252 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 3.758 (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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -641.629514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.629514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053117 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -187.605 Base-Backbone interact. energy: 0.921 local terms energy: -202.846964 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -504.485951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.285952 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -146.747 Base-Backbone interact. energy: 0.265 local terms energy: -162.663035 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -29.873 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -481.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373517 (E_RNA) where: Base-Base interactions energy: -330.096 where: short stacking energy: -144.148 Base-Backbone interact. energy: 0.069 local terms energy: -153.346201 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -34.494 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -478.496594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.937144 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -139.901 Base-Backbone interact. energy: 0.221 local terms energy: -158.536897 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -443.440459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.440459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.778008 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.451 local terms energy: -129.493730 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 2.338 (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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -697.704594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.704594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.828035 (E_RNA) where: Base-Base interactions energy: -478.572 where: short stacking energy: -216.351 Base-Backbone interact. energy: -0.717 local terms energy: -220.538661 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -61.230 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -701.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.488202 (E_RNA) where: Base-Base interactions energy: -494.405 where: short stacking energy: -207.712 Base-Backbone interact. energy: -0.558 local terms energy: -209.525068 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -685.421160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.421160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.654742 (E_RNA) where: Base-Base interactions energy: -483.222 where: short stacking energy: -213.206 Base-Backbone interact. energy: -0.027 local terms energy: -206.406167 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -63.153 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -670.691607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.691607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919268 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.677 local terms energy: -192.796795 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -642.007409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.273077 (E_RNA) where: Base-Base interactions energy: -457.837 where: short stacking energy: -200.758 Base-Backbone interact. energy: -0.034 local terms energy: -186.402697 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.720 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -637.124229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.124229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.578459 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.248 local terms energy: -192.286013 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -514.662500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.302096 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -152.108 Base-Backbone interact. energy: 0.512 local terms energy: -177.651896 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.762 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -472.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534992 (E_RNA) where: Base-Base interactions energy: -312.917 where: short stacking energy: -128.242 Base-Backbone interact. energy: 0.796 local terms energy: -160.413855 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -474.579168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785716 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.342 local terms energy: -162.032242 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -414.412549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.962459 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -113.945 Base-Backbone interact. energy: 0.069 local terms energy: -144.681692 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -706.235936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.235936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.238144 (E_RNA) where: Base-Base interactions energy: -496.475 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.878 local terms energy: -211.885421 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -696.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.194318 (E_RNA) where: Base-Base interactions energy: -486.386 where: short stacking energy: -221.871 Base-Backbone interact. energy: -0.726 local terms energy: -212.082828 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -61.625 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -674.924014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.924014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.322235 (E_RNA) where: Base-Base interactions energy: -477.497 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.236 local terms energy: -199.588720 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -59.051 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -678.666577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.666577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.170149 (E_RNA) where: Base-Base interactions energy: -466.517 where: short stacking energy: -211.771 Base-Backbone interact. energy: 0.744 local terms energy: -216.396609 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 3.504 (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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -654.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.870698 (E_RNA) where: Base-Base interactions energy: -451.046 where: short stacking energy: -186.198 Base-Backbone interact. energy: -0.176 local terms energy: -206.649290 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -631.848255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.024300 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -195.511 Base-Backbone interact. energy: 1.088 local terms energy: -192.889254 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -508.450254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.450254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646224 (E_RNA) where: Base-Base interactions energy: -339.513 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.630 local terms energy: -168.503109 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -479.111840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581281 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -137.934 Base-Backbone interact. energy: 0.466 local terms energy: -142.069137 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -442.297347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.725250 (E_RNA) where: Base-Base interactions energy: -292.373 where: short stacking energy: -113.102 Base-Backbone interact. energy: -1.114 local terms energy: -151.237501 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -439.062043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.062043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.012603 (E_RNA) where: Base-Base interactions energy: -303.017 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.779 local terms energy: -136.216208 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -27.485 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -708.693291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.693291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864119 (E_RNA) where: Base-Base interactions energy: -503.424 where: short stacking energy: -225.248 Base-Backbone interact. energy: -0.307 local terms energy: -208.132786 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -58.565 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: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -692.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.994090 (E_RNA) where: Base-Base interactions energy: -490.479 where: short stacking energy: -219.764 Base-Backbone interact. energy: -0.888 local terms energy: -203.626758 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 2.798 (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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -690.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.809681 (E_RNA) where: Base-Base interactions energy: -491.740 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.380 local terms energy: -200.689295 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -62.121 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -673.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.327641 (E_RNA) where: Base-Base interactions energy: -478.096 where: short stacking energy: -214.087 Base-Backbone interact. energy: -0.022 local terms energy: -198.209988 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -649.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.612240 (E_RNA) where: Base-Base interactions energy: -461.228 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.541 local terms energy: -189.843630 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -57.311 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -633.854696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.854696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.087684 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -185.123 Base-Backbone interact. energy: -0.934 local terms energy: -187.897940 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -512.882961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118480 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -153.316 Base-Backbone interact. energy: 1.063 local terms energy: -170.741970 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -476.035898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.035898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054983 (E_RNA) where: Base-Base interactions energy: -325.999 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.571 local terms energy: -152.484965 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -434.231373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.231373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.712269 (E_RNA) where: Base-Base interactions energy: -299.348 where: short stacking energy: -131.837 Base-Backbone interact. energy: -0.558 local terms energy: -136.806555 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 2.481 (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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -436.427453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.427453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.917056 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -116.819 Base-Backbone interact. energy: -1.069 local terms energy: -140.611660 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -700.440181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.440181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.043574 (E_RNA) where: Base-Base interactions energy: -491.103 where: short stacking energy: -218.356 Base-Backbone interact. energy: -0.636 local terms energy: -211.304142 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -687.416895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.416895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.707611 (E_RNA) where: Base-Base interactions energy: -481.361 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.036 local terms energy: -208.309909 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -58.787 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -686.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.006840 (E_RNA) where: Base-Base interactions energy: -480.983 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.083 local terms energy: -207.941289 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -60.726 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -679.390911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.390911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.351846 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -218.250 Base-Backbone interact. energy: -0.464 local terms energy: -193.240508 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 2.961 (S_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: 360 Temperature: 1.100000 Total energy: -643.039163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.039163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.924601 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -196.053 Base-Backbone interact. energy: -1.597 local terms energy: -194.364286 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -621.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.870580 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -187.982 Base-Backbone interact. energy: -0.388 local terms energy: -187.815486 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -498.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824759 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.587 local terms energy: -179.854946 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -32.345 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -494.636476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011154 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -125.920 Base-Backbone interact. energy: -1.677 local terms energy: -162.563578 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -447.376123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.595818 (E_RNA) where: Base-Base interactions energy: -299.149 where: short stacking energy: -122.826 Base-Backbone interact. energy: 1.286 local terms energy: -149.733196 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -422.987229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.987229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.863347 (E_RNA) where: Base-Base interactions energy: -297.699 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.398 local terms energy: -126.767070 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -27.929 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -704.660553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.660553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.763620 (E_RNA) where: Base-Base interactions energy: -492.287 where: short stacking energy: -211.275 Base-Backbone interact. energy: -1.581 local terms energy: -212.896140 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -695.037716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.037716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.864151 (E_RNA) where: Base-Base interactions energy: -492.179 where: short stacking energy: -209.133 Base-Backbone interact. energy: -0.837 local terms energy: -204.848421 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -695.021239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.021239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.230650 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -219.177 Base-Backbone interact. energy: 0.552 local terms energy: -216.015216 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -652.496459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.496459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.700933 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.591 local terms energy: -191.381998 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -57.252 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -658.163033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.163033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.922571 (E_RNA) where: Base-Base interactions energy: -454.200 where: short stacking energy: -202.719 Base-Backbone interact. energy: 1.200 local terms energy: -206.923133 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -622.534273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.534273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.154802 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -190.448 Base-Backbone interact. energy: -0.194 local terms energy: -180.922255 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 2.621 (S_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: 361 Temperature: 1.200000 Total energy: -484.203445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.635206 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.182 local terms energy: -168.834053 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -40.522 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -501.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914032 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -149.403 Base-Backbone interact. energy: 4.389 local terms energy: -144.184737 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -32.798 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -476.409920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.409920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801347 (E_RNA) where: Base-Base interactions energy: -323.889 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.105 local terms energy: -152.807605 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -454.675920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.675920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.293316 (E_RNA) where: Base-Base interactions energy: -300.105 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.460 local terms energy: -154.728275 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -30.177 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -709.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.079052 (E_RNA) where: Base-Base interactions energy: -507.749 where: short stacking energy: -219.098 Base-Backbone interact. energy: -2.270 local terms energy: -201.060116 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -61.733 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -690.062126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.062126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.293512 (E_RNA) where: Base-Base interactions energy: -482.236 where: short stacking energy: -211.081 Base-Backbone interact. energy: -0.930 local terms energy: -209.127133 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -673.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.629111 (E_RNA) where: Base-Base interactions energy: -481.620 where: short stacking energy: -217.002 Base-Backbone interact. energy: -0.074 local terms energy: -193.934707 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -61.038 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -673.021802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.021802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.245757 (E_RNA) where: Base-Base interactions energy: -474.530 where: short stacking energy: -198.186 Base-Backbone interact. energy: -0.266 local terms energy: -200.449650 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -56.874 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -670.367208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.367208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.040974 (E_RNA) where: Base-Base interactions energy: -480.457 where: short stacking energy: -206.645 Base-Backbone interact. energy: -0.700 local terms energy: -190.884556 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -57.604 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: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -627.241092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.241092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.115184 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -181.119 Base-Backbone interact. energy: -1.026 local terms energy: -190.142278 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.052 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -489.663215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543509 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -149.818 Base-Backbone interact. energy: 0.267 local terms energy: -165.318578 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.196 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: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -492.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834563 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -147.285 Base-Backbone interact. energy: 4.155 local terms energy: -172.475071 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -449.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.627357 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.471 local terms energy: -137.959412 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -454.036470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.036470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.307873 (E_RNA) where: Base-Base interactions energy: -319.492 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.550 local terms energy: -135.265946 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -712.120808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.120808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.276714 (E_RNA) where: Base-Base interactions energy: -498.770 where: short stacking energy: -213.990 Base-Backbone interact. energy: -0.272 local terms energy: -215.235048 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -55.577 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -712.935650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.935650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.200109 (E_RNA) where: Base-Base interactions energy: -504.791 where: short stacking energy: -224.519 Base-Backbone interact. energy: -0.270 local terms energy: -210.138982 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -675.487608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.487608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.007841 (E_RNA) where: Base-Base interactions energy: -468.875 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.670 local terms energy: -208.462856 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -60.825 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -655.725149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.725149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.213904 (E_RNA) where: Base-Base interactions energy: -472.589 where: short stacking energy: -198.833 Base-Backbone interact. energy: 0.171 local terms energy: -185.796577 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -55.139 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -649.753255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.753255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.292320 (E_RNA) where: Base-Base interactions energy: -463.505 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.114 local terms energy: -188.672964 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 2.539 (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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -645.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.553907 (E_RNA) where: Base-Base interactions energy: -454.394 where: short stacking energy: -199.266 Base-Backbone interact. energy: -0.586 local terms energy: -192.574035 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -54.603 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -491.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465250 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.457 local terms energy: -163.282509 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -471.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200305 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -153.411 Base-Backbone interact. energy: 0.639 local terms energy: -157.419804 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -450.352801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.352801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697740 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.147 local terms energy: -151.146373 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -35.015 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -465.376440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.376440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.090147 (E_RNA) where: Base-Base interactions energy: -325.734 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.340 local terms energy: -141.016421 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -25.158 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -712.047406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.047406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.148040 (E_RNA) where: Base-Base interactions energy: -505.606 where: short stacking energy: -223.856 Base-Backbone interact. energy: 0.282 local terms energy: -208.824273 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -64.002 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -683.759778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.759778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.185597 (E_RNA) where: Base-Base interactions energy: -481.338 where: short stacking energy: -206.517 Base-Backbone interact. energy: -0.368 local terms energy: -203.479762 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -58.239 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -667.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.004211 (E_RNA) where: Base-Base interactions energy: -466.686 where: short stacking energy: -205.816 Base-Backbone interact. energy: -0.376 local terms energy: -201.942151 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -62.214 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -670.405798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.405798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.754800 (E_RNA) where: Base-Base interactions energy: -467.294 where: short stacking energy: -195.561 Base-Backbone interact. energy: -1.782 local terms energy: -204.678416 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -55.331 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -644.524760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.524760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.230060 (E_RNA) where: Base-Base interactions energy: -470.051 where: short stacking energy: -192.106 Base-Backbone interact. energy: 0.057 local terms energy: -177.235955 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.188 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -629.768161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.768161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047445 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -190.677 Base-Backbone interact. energy: 0.623 local terms energy: -192.599468 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -54.199 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -488.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461860 (E_RNA) where: Base-Base interactions energy: -329.222 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.706 local terms energy: -160.533590 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -31.495 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -468.375975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.375975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.735707 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -137.260 Base-Backbone interact. energy: -1.205 local terms energy: -150.261130 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -456.299520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.299520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916891 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.773 local terms energy: -147.206507 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -22.722 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: 364 Temperature: 1.350000 Total energy: -453.009170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.115553 (E_RNA) where: Base-Base interactions energy: -299.915 where: short stacking energy: -143.647 Base-Backbone interact. energy: -1.450 local terms energy: -152.751169 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -23.548 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -719.835911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.835911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.138495 (E_RNA) where: Base-Base interactions energy: -492.264 where: short stacking energy: -226.701 Base-Backbone interact. energy: -1.549 local terms energy: -229.325709 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -686.409181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.409181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.452223 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -204.102 Base-Backbone interact. energy: 0.741 local terms energy: -209.084454 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -60.705 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -665.774979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.774979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.433622 (E_RNA) where: Base-Base interactions energy: -477.377 where: short stacking energy: -203.184 Base-Backbone interact. energy: -1.058 local terms energy: -188.998898 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.535 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -669.722627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.722627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.837506 (E_RNA) where: Base-Base interactions energy: -466.663 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.375 local terms energy: -204.799811 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -56.988 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -641.938767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.938767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.648042 (E_RNA) where: Base-Base interactions energy: -451.692 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.277 local terms energy: -191.679258 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -53.429 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -615.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.752978 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.491 local terms energy: -184.577840 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -501.865788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083750 (E_RNA) where: Base-Base interactions energy: -336.100 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.079 local terms energy: -166.905280 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.056 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -500.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.323692 (E_RNA) where: Base-Base interactions energy: -346.680 where: short stacking energy: -160.591 Base-Backbone interact. energy: 0.429 local terms energy: -157.072001 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -35.729 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -461.255612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.988894 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.340 local terms energy: -156.504275 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -30.520 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -447.020537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.499477 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.705 local terms energy: -132.889921 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -694.076625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.076625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.045926 (E_RNA) where: Base-Base interactions energy: -494.116 where: short stacking energy: -203.715 Base-Backbone interact. energy: 0.514 local terms energy: -202.444118 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -57.665 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: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -706.095998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.095998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.480672 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -223.438 Base-Backbone interact. energy: -1.478 local terms energy: -212.266616 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -671.200563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.200563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.423442 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -199.969 Base-Backbone interact. energy: -0.760 local terms energy: -211.532949 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -58.793 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -654.454149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.454149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.105134 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -185.252 Base-Backbone interact. energy: -0.977 local terms energy: -195.501893 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -643.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.185193 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -190.472 Base-Backbone interact. energy: -0.243 local terms energy: -199.959056 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -53.275 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -618.774500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.774500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.833909 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -186.758 Base-Backbone interact. energy: 2.401 local terms energy: -182.177151 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -491.015750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.015750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848696 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.295 local terms energy: -175.152739 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -36.302 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -528.605194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641320 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.599 local terms energy: -176.390236 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -43.872 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -466.315045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650089 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.473 local terms energy: -161.156791 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -432.210621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.210621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.159891 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.229 local terms energy: -143.217835 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -16.748 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -699.538723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.538723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.966740 (E_RNA) where: Base-Base interactions energy: -487.898 where: short stacking energy: -210.836 Base-Backbone interact. energy: 0.746 local terms energy: -214.814924 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -701.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.427215 (E_RNA) where: Base-Base interactions energy: -489.620 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.885 local terms energy: -214.922318 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 3.909 (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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -653.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.211786 (E_RNA) where: Base-Base interactions energy: -466.334 where: short stacking energy: -197.065 Base-Backbone interact. energy: -0.374 local terms energy: -190.503686 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: 3.566 (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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -652.905975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.905975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.315260 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.462 local terms energy: -197.355345 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -53.135 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -647.533159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.533159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.999306 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.260 local terms energy: -189.821093 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -636.728751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.728751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.216590 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -199.619 Base-Backbone interact. energy: 4.225 local terms energy: -189.787275 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -54.545 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -466.477677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.310707 (E_RNA) where: Base-Base interactions energy: -314.972 where: short stacking energy: -146.857 Base-Backbone interact. energy: -1.039 local terms energy: -152.299263 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.437 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -489.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.816598 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.564 local terms energy: -150.839558 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -463.786904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.786904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.321864 (E_RNA) where: Base-Base interactions energy: -310.117 where: short stacking energy: -132.530 Base-Backbone interact. energy: -1.923 local terms energy: -153.281809 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -33.296 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -432.922188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.355595 (E_RNA) where: Base-Base interactions energy: -293.743 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.278 local terms energy: -143.334917 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -29.754 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -710.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.750743 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -220.246 Base-Backbone interact. energy: -0.168 local terms energy: -210.815408 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -688.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.429535 (E_RNA) where: Base-Base interactions energy: -491.284 where: short stacking energy: -213.446 Base-Backbone interact. energy: -0.260 local terms energy: -198.885202 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -60.130 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: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -638.496565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.496565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.605011 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -184.363 Base-Backbone interact. energy: -0.575 local terms energy: -192.153167 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -45.228 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -665.513349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.522372 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -209.778 Base-Backbone interact. energy: -0.348 local terms energy: -204.120495 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 2.009 (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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -653.934327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.934327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.633395 (E_RNA) where: Base-Base interactions energy: -462.689 where: short stacking energy: -200.304 Base-Backbone interact. energy: -0.617 local terms energy: -193.327064 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 2.699 (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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -647.786321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.786321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692018 (E_RNA) where: Base-Base interactions energy: -461.151 where: short stacking energy: -185.179 Base-Backbone interact. energy: -1.534 local terms energy: -188.007033 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -520.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036350 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.453 local terms energy: -172.211455 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -478.843179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879583 (E_RNA) where: Base-Base interactions energy: -314.365 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.717 local terms energy: -164.797583 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -30.958 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -455.238801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.238801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115490 (E_RNA) where: Base-Base interactions energy: -305.540 where: short stacking energy: -131.974 Base-Backbone interact. energy: 8.517 local terms energy: -159.093232 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -30.699 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -468.478368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.478368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220906 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.611 local terms energy: -166.020966 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -32.427 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -707.131494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.522611 (E_RNA) where: Base-Base interactions energy: -490.642 where: short stacking energy: -212.904 Base-Backbone interact. energy: 0.242 local terms energy: -219.122547 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -60.119 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -692.553123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.553123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.727092 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -210.854 Base-Backbone interact. energy: -0.368 local terms energy: -210.056141 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -650.138178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.138178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.683735 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -195.304 Base-Backbone interact. energy: 0.794 local terms energy: -201.819245 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -53.407 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -689.106682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.106682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.313597 (E_RNA) where: Base-Base interactions energy: -481.213 where: short stacking energy: -214.015 Base-Backbone interact. energy: 0.321 local terms energy: -210.421105 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -643.576128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.576128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.322150 (E_RNA) where: Base-Base interactions energy: -452.798 where: short stacking energy: -194.485 Base-Backbone interact. energy: 0.732 local terms energy: -193.256467 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -59.506 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -665.523553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.523553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.188429 (E_RNA) where: Base-Base interactions energy: -470.803 where: short stacking energy: -201.703 Base-Backbone interact. energy: -1.193 local terms energy: -196.192009 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -60.880 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -516.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134402 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.490 local terms energy: -177.863198 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -40.381 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -477.013502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218794 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.350 local terms energy: -144.271934 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -455.135786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.135786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003118 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.278 local terms energy: -148.377559 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.961 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -468.681320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.681320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936387 (E_RNA) where: Base-Base interactions energy: -324.326 where: short stacking energy: -142.530 Base-Backbone interact. energy: 1.592 local terms energy: -148.202858 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -713.004966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.736532 (E_RNA) where: Base-Base interactions energy: -495.787 where: short stacking energy: -215.026 Base-Backbone interact. energy: -1.572 local terms energy: -218.377934 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -64.337 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -684.184944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.184944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.251096 (E_RNA) where: Base-Base interactions energy: -470.932 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.466 local terms energy: -215.853598 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 3.066 (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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -659.889752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.889752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.237605 (E_RNA) where: Base-Base interactions energy: -461.347 where: short stacking energy: -206.993 Base-Backbone interact. energy: 1.093 local terms energy: -200.983705 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -56.405 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -654.970510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.644295 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -199.481 Base-Backbone interact. energy: -1.037 local terms energy: -195.855546 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -55.507 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: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -646.012244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.657157 (E_RNA) where: Base-Base interactions energy: -453.452 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.406 local terms energy: -193.799711 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.798 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -632.973210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.973210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.818905 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -192.632 Base-Backbone interact. energy: -0.230 local terms energy: -189.770540 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 3.846 (S_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: 370 Temperature: 1.200000 Total energy: -527.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220863 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.620 local terms energy: -158.831319 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -472.702289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.702289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815441 (E_RNA) where: Base-Base interactions energy: -326.633 where: short stacking energy: -131.911 Base-Backbone interact. energy: -1.133 local terms energy: -147.049964 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.330 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -459.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.987553 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -149.044 Base-Backbone interact. energy: 3.656 local terms energy: -143.698397 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.247 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -462.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400004 (E_RNA) where: Base-Base interactions energy: -320.871 where: short stacking energy: -141.272 Base-Backbone interact. energy: 1.310 local terms energy: -142.839349 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -710.777128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.777128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.891155 (E_RNA) where: Base-Base interactions energy: -504.946 where: short stacking energy: -220.891 Base-Backbone interact. energy: -0.054 local terms energy: -208.891380 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -670.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.315439 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -202.764 Base-Backbone interact. energy: -0.486 local terms energy: -205.054215 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -55.899 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -681.394973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.394973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.219874 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -211.597 Base-Backbone interact. energy: 0.868 local terms energy: -205.810061 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 2.825 (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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -655.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.156872 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -201.571 Base-Backbone interact. energy: -0.919 local terms energy: -191.562345 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -55.630 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -651.629468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.629468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.414744 (E_RNA) where: Base-Base interactions energy: -465.720 where: short stacking energy: -205.862 Base-Backbone interact. energy: 0.274 local terms energy: -188.968603 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -633.163814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.163814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.578656 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -176.001 Base-Backbone interact. energy: 1.272 local terms energy: -215.615228 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.407 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -509.499559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.499559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815507 (E_RNA) where: Base-Base interactions energy: -337.327 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.445 local terms energy: -172.043626 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -487.379578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627871 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.361 local terms energy: -163.963590 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -454.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.546345 (E_RNA) where: Base-Base interactions energy: -288.529 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.185 local terms energy: -166.832373 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -30.284 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -445.157208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.972915 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -131.434 Base-Backbone interact. energy: 2.002 local terms energy: -133.750858 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.428 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -708.905790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.905790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.072093 (E_RNA) where: Base-Base interactions energy: -498.685 where: short stacking energy: -223.505 Base-Backbone interact. energy: -0.567 local terms energy: -211.819582 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -671.712011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.495350 (E_RNA) where: Base-Base interactions energy: -466.840 where: short stacking energy: -198.297 Base-Backbone interact. energy: -2.386 local terms energy: -204.269622 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -55.760 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -663.249921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.249921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.353095 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -189.741 Base-Backbone interact. energy: 0.864 local terms energy: -198.245816 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -660.577399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.577399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584893 (E_RNA) where: Base-Base interactions energy: -464.410 where: short stacking energy: -198.332 Base-Backbone interact. energy: -0.630 local terms energy: -199.545000 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -661.872285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.872285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.849928 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -197.936 Base-Backbone interact. energy: 0.345 local terms energy: -201.260573 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -55.109 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -617.182308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.182308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190690 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -186.826 Base-Backbone interact. energy: -0.082 local terms energy: -182.482333 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -53.734 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -481.621699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747607 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.482 local terms energy: -152.868291 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -480.913029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.913029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397556 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.144 local terms energy: -142.612757 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.431 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -450.042200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.730469 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.554 local terms energy: -141.464715 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -27.054 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -424.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257563 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.444 local terms energy: -159.927369 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -708.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.134319 (E_RNA) where: Base-Base interactions energy: -498.671 where: short stacking energy: -219.343 Base-Backbone interact. energy: -0.405 local terms energy: -212.058645 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 2.871 (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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -689.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.148047 (E_RNA) where: Base-Base interactions energy: -481.476 where: short stacking energy: -210.703 Base-Backbone interact. energy: -0.096 local terms energy: -209.576836 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -57.707 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -670.218723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.218723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.243779 (E_RNA) where: Base-Base interactions energy: -474.097 where: short stacking energy: -194.831 Base-Backbone interact. energy: -1.285 local terms energy: -196.861173 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -55.363 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -662.487601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.487601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.320800 (E_RNA) where: Base-Base interactions energy: -455.702 where: short stacking energy: -197.450 Base-Backbone interact. energy: -1.245 local terms energy: -207.373436 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -59.501 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -675.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.695904 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.286 local terms energy: -211.570234 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -645.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675565 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -204.466 Base-Backbone interact. energy: -0.598 local terms energy: -192.152256 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -482.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557442 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -148.986 Base-Backbone interact. energy: 0.901 local terms energy: -168.166910 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -457.494513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.494513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.472286 (E_RNA) where: Base-Base interactions energy: -317.426 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.805 local terms energy: -140.240955 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -24.840 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -461.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.289017 (E_RNA) where: Base-Base interactions energy: -307.061 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.178 local terms energy: -155.050123 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -30.543 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -425.093367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.093367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.172832 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -129.690 Base-Backbone interact. energy: 0.583 local terms energy: -148.170762 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -23.413 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -714.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.980662 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -223.172 Base-Backbone interact. energy: -0.173 local terms energy: -218.488335 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -59.634 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -696.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.332625 (E_RNA) where: Base-Base interactions energy: -494.897 where: short stacking energy: -213.974 Base-Backbone interact. energy: 0.212 local terms energy: -203.647046 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -58.684 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -675.672931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890222 (E_RNA) where: Base-Base interactions energy: -465.754 where: short stacking energy: -206.773 Base-Backbone interact. energy: -1.264 local terms energy: -212.872775 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -649.321101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.216144 (E_RNA) where: Base-Base interactions energy: -450.372 where: short stacking energy: -181.768 Base-Backbone interact. energy: -2.558 local terms energy: -200.286221 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -659.308461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.546105 (E_RNA) where: Base-Base interactions energy: -461.857 where: short stacking energy: -208.262 Base-Backbone interact. energy: -0.582 local terms energy: -199.106561 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -649.319212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.319212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.300644 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -211.517 Base-Backbone interact. energy: 0.319 local terms energy: -194.219085 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 2.981 (S_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: 374 Temperature: 1.200000 Total energy: -476.244846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.244846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678531 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.677 local terms energy: -152.623317 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -480.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226502 (E_RNA) where: Base-Base interactions energy: -306.086 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.725 local terms energy: -174.415810 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -42.647 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -444.310570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.173692 (E_RNA) where: Base-Base interactions energy: -297.381 where: short stacking energy: -137.083 Base-Backbone interact. energy: 2.418 local terms energy: -152.211013 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -26.683 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -477.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090653 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -132.149 Base-Backbone interact. energy: -1.065 local terms energy: -162.488282 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -34.762 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -712.359676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.359676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.929659 (E_RNA) where: Base-Base interactions energy: -500.395 where: short stacking energy: -211.157 Base-Backbone interact. energy: -1.116 local terms energy: -213.418353 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -61.424 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -686.515385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.515385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.937529 (E_RNA) where: Base-Base interactions energy: -491.400 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.116 local terms energy: -198.421616 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -688.944337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.944337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.437739 (E_RNA) where: Base-Base interactions energy: -497.743 where: short stacking energy: -221.678 Base-Backbone interact. energy: 0.091 local terms energy: -193.785352 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -664.048924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.048924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.959835 (E_RNA) where: Base-Base interactions energy: -461.866 where: short stacking energy: -194.596 Base-Backbone interact. energy: 2.597 local terms energy: -206.690332 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -57.564 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -658.944028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.944028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.451232 (E_RNA) where: Base-Base interactions energy: -467.833 where: short stacking energy: -198.970 Base-Backbone interact. energy: -0.359 local terms energy: -194.258779 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 3.507 (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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -648.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407403 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -187.623 Base-Backbone interact. energy: -0.690 local terms energy: -207.136227 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -477.793287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494963 (E_RNA) where: Base-Base interactions energy: -320.235 where: short stacking energy: -137.058 Base-Backbone interact. energy: 3.045 local terms energy: -161.304959 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -476.026575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545233 (E_RNA) where: Base-Base interactions energy: -299.618 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.618 local terms energy: -176.308485 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -477.608473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406601 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -126.785 Base-Backbone interact. energy: -1.099 local terms energy: -159.013652 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -458.168317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344306 (E_RNA) where: Base-Base interactions energy: -315.599 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.432 local terms energy: -142.313423 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -699.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207643 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.807 local terms energy: -215.209650 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -60.270 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -689.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.339669 (E_RNA) where: Base-Base interactions energy: -472.311 where: short stacking energy: -211.789 Base-Backbone interact. energy: -0.432 local terms energy: -219.596609 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -65.066 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -673.408181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.408181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.699575 (E_RNA) where: Base-Base interactions energy: -479.356 where: short stacking energy: -204.780 Base-Backbone interact. energy: -1.136 local terms energy: -196.207682 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 3.291 (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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -661.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.249657 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -208.887 Base-Backbone interact. energy: -0.742 local terms energy: -201.102150 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -649.086987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.086987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.645526 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -196.798 Base-Backbone interact. energy: 1.794 local terms energy: -209.498363 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -631.321072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.321072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.422011 (E_RNA) where: Base-Base interactions energy: -456.096 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.257 local terms energy: -178.068943 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -478.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641002 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.248 local terms energy: -171.113047 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 3.284 (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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -462.409115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.829005 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.188 local terms energy: -149.389100 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -451.053766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.053766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.402212 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.211 local terms energy: -154.822135 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -455.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021596 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -146.485 Base-Backbone interact. energy: -1.062 local terms energy: -142.143765 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -700.373326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.373326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.432768 (E_RNA) where: Base-Base interactions energy: -493.910 where: short stacking energy: -204.180 Base-Backbone interact. energy: -1.254 local terms energy: -206.268448 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -60.477 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -691.270485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.982428 (E_RNA) where: Base-Base interactions energy: -491.353 where: short stacking energy: -213.050 Base-Backbone interact. energy: -0.755 local terms energy: -200.874801 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -56.045 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -666.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.275948 (E_RNA) where: Base-Base interactions energy: -463.264 where: short stacking energy: -197.551 Base-Backbone interact. energy: -0.998 local terms energy: -204.014474 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 2.203 (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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -672.186588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.186588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.362598 (E_RNA) where: Base-Base interactions energy: -463.043 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.609 local terms energy: -210.709718 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -58.884 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -654.310192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.310192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.571135 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -197.377 Base-Backbone interact. energy: -0.906 local terms energy: -193.925154 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -610.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962088 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.184 local terms energy: -192.553536 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -485.499260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969576 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -143.547 Base-Backbone interact. energy: 2.425 local terms energy: -157.392240 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -485.683786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.871783 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.959 local terms energy: -161.569701 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -448.616791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.616791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.997298 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.801 local terms energy: -159.986141 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -444.177695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617069 (E_RNA) where: Base-Base interactions energy: -295.720 where: short stacking energy: -127.884 Base-Backbone interact. energy: -1.000 local terms energy: -147.896272 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -704.262086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.262086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.349409 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -212.724 Base-Backbone interact. energy: -0.596 local terms energy: -211.455604 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -706.101007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982196 (E_RNA) where: Base-Base interactions energy: -497.783 where: short stacking energy: -210.918 Base-Backbone interact. energy: -1.290 local terms energy: -209.909199 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 2.881 (S_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: -678.610702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.610702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.366093 (E_RNA) where: Base-Base interactions energy: -477.327 where: short stacking energy: -203.297 Base-Backbone interact. energy: -0.033 local terms energy: -204.005597 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 2.755 (S_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: 378 Temperature: 1.050000 Total energy: -664.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.421615 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -208.033 Base-Backbone interact. energy: -0.653 local terms energy: -195.649874 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -636.317359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.317359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.777729 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.790 local terms energy: -187.025944 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.015 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -639.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.959636 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.195 local terms energy: -197.024330 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -55.478 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -527.880832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.694782 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.203 local terms energy: -187.595574 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -491.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.339934 (E_RNA) where: Base-Base interactions energy: -334.702 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.311 local terms energy: -157.326835 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -32.940 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -461.688801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.022502 (E_RNA) where: Base-Base interactions energy: -315.291 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.320 local terms energy: -146.411493 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -427.106249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.106249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.304059 (E_RNA) where: Base-Base interactions energy: -287.070 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.641 local terms energy: -139.593778 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -702.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.876546 (E_RNA) where: Base-Base interactions energy: -483.566 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.691 local terms energy: -219.618794 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -57.350 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -703.516923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.516923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.489959 (E_RNA) where: Base-Base interactions energy: -497.103 where: short stacking energy: -224.599 Base-Backbone interact. energy: -0.343 local terms energy: -209.043281 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 2.973 (S_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: 379 Temperature: 1.000000 Total energy: -679.602260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.602260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.062476 (E_RNA) where: Base-Base interactions energy: -474.060 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.631 local terms energy: -207.371032 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -58.902 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -663.535343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.535343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.969562 (E_RNA) where: Base-Base interactions energy: -472.945 where: short stacking energy: -198.039 Base-Backbone interact. energy: -1.176 local terms energy: -191.848728 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -57.342 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -654.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.274752 (E_RNA) where: Base-Base interactions energy: -454.740 where: short stacking energy: -197.379 Base-Backbone interact. energy: -0.058 local terms energy: -201.476661 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -651.788419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.788419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792726 (E_RNA) where: Base-Base interactions energy: -467.936 where: short stacking energy: -197.220 Base-Backbone interact. energy: -1.865 local terms energy: -183.992419 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -58.410 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -498.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501706 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.303 local terms energy: -164.010532 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -474.980251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003163 (E_RNA) where: Base-Base interactions energy: -335.981 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.212 local terms energy: -139.810745 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -36.058 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: 379 Temperature: 1.300000 Total energy: -429.568627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.568627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.951755 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.746 local terms energy: -136.316324 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -452.274910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.274910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966746 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -132.711 Base-Backbone interact. energy: 1.568 local terms energy: -146.420247 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -34.623 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -711.355179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.698140 (E_RNA) where: Base-Base interactions energy: -498.711 where: short stacking energy: -220.564 Base-Backbone interact. energy: 1.241 local terms energy: -217.228336 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -692.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.518243 (E_RNA) where: Base-Base interactions energy: -479.773 where: short stacking energy: -221.405 Base-Backbone interact. energy: -1.118 local terms energy: -213.627784 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -680.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.947428 (E_RNA) where: Base-Base interactions energy: -464.429 where: short stacking energy: -201.797 Base-Backbone interact. energy: -1.358 local terms energy: -216.160669 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -53.381 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -668.457935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.457935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.945639 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.074 local terms energy: -201.489114 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -52.068 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -645.087384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.087384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.162981 (E_RNA) where: Base-Base interactions energy: -460.472 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.549 local terms energy: -186.141338 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -56.448 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -642.467193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.467193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.810407 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.116 local terms energy: -202.442700 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -488.711411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.711411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.699822 (E_RNA) where: Base-Base interactions energy: -324.995 where: short stacking energy: -153.602 Base-Backbone interact. energy: -1.508 local terms energy: -163.197437 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -480.261187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.261187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453862 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -135.284 Base-Backbone interact. energy: 1.872 local terms energy: -162.987410 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -471.297203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740866 (E_RNA) where: Base-Base interactions energy: -324.730 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.172 local terms energy: -146.838516 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -426.632354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.170164 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -140.052 Base-Backbone interact. energy: 1.281 local terms energy: -138.904382 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.559 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -714.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.460486 (E_RNA) where: Base-Base interactions energy: -498.177 where: short stacking energy: -222.758 Base-Backbone interact. energy: -0.154 local terms energy: -218.129157 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -59.062 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -677.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.340499 (E_RNA) where: Base-Base interactions energy: -468.257 where: short stacking energy: -197.726 Base-Backbone interact. energy: 0.495 local terms energy: -211.578187 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -54.985 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -688.121202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.121202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.904158 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -211.454 Base-Backbone interact. energy: 0.546 local terms energy: -213.271529 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -62.672 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -665.442685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.358621 (E_RNA) where: Base-Base interactions energy: -474.340 where: short stacking energy: -199.651 Base-Backbone interact. energy: -0.287 local terms energy: -193.732060 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 2.916 (S_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: 381 Temperature: 1.100000 Total energy: -660.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.312439 (E_RNA) where: Base-Base interactions energy: -466.481 where: short stacking energy: -198.034 Base-Backbone interact. energy: -1.444 local terms energy: -194.387744 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -58.674 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -612.630028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.630028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.288276 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -184.214 Base-Backbone interact. energy: 1.708 local terms energy: -175.418363 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -485.673947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.673947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624512 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.084 local terms energy: -163.697080 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -30.961 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -501.791781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.893334 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -149.948 Base-Backbone interact. energy: 0.040 local terms energy: -174.011614 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -38.402 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -445.162830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.162830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126071 (E_RNA) where: Base-Base interactions energy: -304.619 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.150 local terms energy: -141.356528 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -37.424 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -426.424168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.424168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.008574 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.308 local terms energy: -148.057565 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -712.490520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.490520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.500988 (E_RNA) where: Base-Base interactions energy: -487.328 where: short stacking energy: -224.759 Base-Backbone interact. energy: -2.173 local terms energy: -225.000022 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -694.162254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.862165 (E_RNA) where: Base-Base interactions energy: -489.906 where: short stacking energy: -205.647 Base-Backbone interact. energy: -1.074 local terms energy: -205.881435 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -58.988 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -678.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.218848 (E_RNA) where: Base-Base interactions energy: -471.107 where: short stacking energy: -208.737 Base-Backbone interact. energy: -0.138 local terms energy: -208.974162 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -56.847 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -676.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.821903 (E_RNA) where: Base-Base interactions energy: -479.456 where: short stacking energy: -197.995 Base-Backbone interact. energy: -1.047 local terms energy: -197.318788 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -54.776 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -636.982436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.982436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.348329 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -203.090 Base-Backbone interact. energy: -0.389 local terms energy: -200.258220 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -635.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.728773 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -201.607 Base-Backbone interact. energy: -0.444 local terms energy: -190.654930 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -57.741 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -501.456600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891086 (E_RNA) where: Base-Base interactions energy: -347.349 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.483 local terms energy: -157.059555 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -476.017603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.017603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707935 (E_RNA) where: Base-Base interactions energy: -318.372 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.783 local terms energy: -157.552266 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -469.832779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.832779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.394329 (E_RNA) where: Base-Base interactions energy: -312.458 where: short stacking energy: -141.573 Base-Backbone interact. energy: 0.555 local terms energy: -158.491439 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -29.681 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -434.440147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.440147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.274699 (E_RNA) where: Base-Base interactions energy: -286.450 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.298 local terms energy: -150.122974 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -34.626 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -723.385672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.385672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.777599 (E_RNA) where: Base-Base interactions energy: -503.584 where: short stacking energy: -220.795 Base-Backbone interact. energy: -0.080 local terms energy: -222.114129 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -60.814 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -697.604713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.604713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.284625 (E_RNA) where: Base-Base interactions energy: -489.450 where: short stacking energy: -209.110 Base-Backbone interact. energy: -1.146 local terms energy: -209.688864 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 2.680 (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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -676.547919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.547919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.606853 (E_RNA) where: Base-Base interactions energy: -484.229 where: short stacking energy: -210.640 Base-Backbone interact. energy: -1.384 local terms energy: -192.994510 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -658.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.796174 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -186.211 Base-Backbone interact. energy: -0.787 local terms energy: -203.438406 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -640.571141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678430 (E_RNA) where: Base-Base interactions energy: -454.633 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.192 local terms energy: -188.853554 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -642.553579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.553579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.381179 (E_RNA) where: Base-Base interactions energy: -454.190 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.539 local terms energy: -190.651890 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -56.074 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -489.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192642 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -134.295 Base-Backbone interact. energy: 0.867 local terms energy: -170.718052 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -473.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.653852 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -132.258 Base-Backbone interact. energy: -1.350 local terms energy: -149.809524 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.690 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -470.700799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.700799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879481 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -142.159 Base-Backbone interact. energy: -1.337 local terms energy: -154.713516 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -452.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875932 (E_RNA) where: Base-Base interactions energy: -294.959 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.577 local terms energy: -159.339988 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 2.415 (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: 384 Temperature: 0.900000 Total energy: -726.199701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.199701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.817831 (E_RNA) where: Base-Base interactions energy: -499.870 where: short stacking energy: -222.289 Base-Backbone interact. energy: -0.704 local terms energy: -227.243290 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -59.886 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -685.771073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.771073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.764466 (E_RNA) where: Base-Base interactions energy: -482.001 where: short stacking energy: -202.211 Base-Backbone interact. energy: -0.679 local terms energy: -206.083622 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -57.770 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -691.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.817748 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.704 local terms energy: -204.414317 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 3.585 (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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -664.790422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.790422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.726356 (E_RNA) where: Base-Base interactions energy: -459.601 where: short stacking energy: -210.300 Base-Backbone interact. energy: -0.946 local terms energy: -206.179512 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -59.596 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -655.020160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.639398 (E_RNA) where: Base-Base interactions energy: -464.528 where: short stacking energy: -195.512 Base-Backbone interact. energy: -0.765 local terms energy: -192.346701 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 2.619 (S_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: 384 Temperature: 1.150000 Total energy: -625.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.906846 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -189.157 Base-Backbone interact. energy: -0.196 local terms energy: -197.705173 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 3.598 (S_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: 384 Temperature: 1.200000 Total energy: -496.782534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922506 (E_RNA) where: Base-Base interactions energy: -336.170 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.350 local terms energy: -160.402155 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -31.428 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -480.288728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735028 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -141.827 Base-Backbone interact. energy: -1.765 local terms energy: -156.991508 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -463.033094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.033094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.178120 (E_RNA) where: Base-Base interactions energy: -315.819 where: short stacking energy: -132.379 Base-Backbone interact. energy: 1.168 local terms energy: -148.526796 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -479.249842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.220286 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -137.110 Base-Backbone interact. energy: 0.032 local terms energy: -164.613662 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -33.296 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -714.255963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.086802 (E_RNA) where: Base-Base interactions energy: -500.337 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.415 local terms energy: -216.334978 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 2.831 (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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -692.114667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.114667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.318424 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -207.992 Base-Backbone interact. energy: -0.617 local terms energy: -214.207779 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -54.886 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -681.018219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.712675 (E_RNA) where: Base-Base interactions energy: -477.613 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.619 local terms energy: -205.480704 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -656.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.885743 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -201.931 Base-Backbone interact. energy: -0.292 local terms energy: -197.218264 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -59.912 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -642.123191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.123191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.113738 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.558 local terms energy: -204.627295 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -616.825624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.825624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.263818 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.864 local terms energy: -189.609067 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 3.438 (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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -477.021614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.768201 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -143.620 Base-Backbone interact. energy: 1.209 local terms energy: -164.297246 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -34.385 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -480.049477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.312824 (E_RNA) where: Base-Base interactions energy: -326.477 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.254 local terms energy: -153.582064 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -453.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.171116 (E_RNA) where: Base-Base interactions energy: -300.863 where: short stacking energy: -124.232 Base-Backbone interact. energy: 0.596 local terms energy: -154.904105 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -28.248 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -453.238360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.238360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956576 (E_RNA) where: Base-Base interactions energy: -309.421 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.409 local terms energy: -144.126859 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -31.194 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: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -705.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.720967 (E_RNA) where: Base-Base interactions energy: -483.399 where: short stacking energy: -206.105 Base-Backbone interact. energy: -3.935 local terms energy: -221.387299 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 2.821 (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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -696.042929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.042929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.992204 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -211.681 Base-Backbone interact. energy: -0.914 local terms energy: -199.234362 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -61.624 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -679.743279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.743279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.604056 (E_RNA) where: Base-Base interactions energy: -477.604 where: short stacking energy: -207.120 Base-Backbone interact. energy: -0.694 local terms energy: -204.305764 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 2.861 (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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -658.449772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.449772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.075881 (E_RNA) where: Base-Base interactions energy: -465.801 where: short stacking energy: -208.967 Base-Backbone interact. energy: 0.362 local terms energy: -195.637122 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -643.370773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.660451 (E_RNA) where: Base-Base interactions energy: -455.734 where: short stacking energy: -185.142 Base-Backbone interact. energy: -0.886 local terms energy: -189.041010 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -622.421937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.421937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.630952 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.558 local terms energy: -183.175423 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 3.209 (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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -501.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166741 (E_RNA) where: Base-Base interactions energy: -334.011 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.489 local terms energy: -167.667149 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -469.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274527 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -127.536 Base-Backbone interact. energy: 0.448 local terms energy: -159.033097 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -464.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830630 (E_RNA) where: Base-Base interactions energy: -304.955 where: short stacking energy: -144.511 Base-Backbone interact. energy: 0.951 local terms energy: -161.826351 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -29.783 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -459.280455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.292699 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -152.146 Base-Backbone interact. energy: 2.335 local terms energy: -133.503234 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.563 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -716.466842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.466842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.691012 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -214.777 Base-Backbone interact. energy: -0.913 local terms energy: -209.957342 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -693.069942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.069942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.649080 (E_RNA) where: Base-Base interactions energy: -490.565 where: short stacking energy: -214.907 Base-Backbone interact. energy: -0.618 local terms energy: -204.466292 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -61.491 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -678.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.454457 (E_RNA) where: Base-Base interactions energy: -481.084 where: short stacking energy: -203.934 Base-Backbone interact. energy: -2.083 local terms energy: -197.287951 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 1.769 (S_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: 387 Temperature: 1.050000 Total energy: -664.899560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.899560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.150957 (E_RNA) where: Base-Base interactions energy: -458.311 where: short stacking energy: -210.046 Base-Backbone interact. energy: 0.078 local terms energy: -208.917955 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -645.429493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.429493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.332848 (E_RNA) where: Base-Base interactions energy: -457.944 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.848 local terms energy: -189.540457 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -620.628186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.603304 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -195.616 Base-Backbone interact. energy: -0.171 local terms energy: -179.562268 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -52.187 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -509.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999386 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.670 local terms energy: -153.013317 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -470.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011863 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.244 local terms energy: -150.027668 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -36.312 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -449.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.360470 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.366 local terms energy: -152.543061 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 4.758 (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: 387 Temperature: 1.350000 Total energy: -437.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.374483 (E_RNA) where: Base-Base interactions energy: -296.001 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.476 local terms energy: -144.897452 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -715.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.107115 (E_RNA) where: Base-Base interactions energy: -491.246 where: short stacking energy: -217.678 Base-Backbone interact. energy: -0.343 local terms energy: -226.517945 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -63.893 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -678.067617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.067617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.959691 (E_RNA) where: Base-Base interactions energy: -472.029 where: short stacking energy: -197.016 Base-Backbone interact. energy: -1.439 local terms energy: -206.491428 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 1.892 (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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -678.504650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.504650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.916344 (E_RNA) where: Base-Base interactions energy: -494.331 where: short stacking energy: -218.301 Base-Backbone interact. energy: -1.035 local terms energy: -184.549823 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -54.036 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -658.867123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.867123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.752255 (E_RNA) where: Base-Base interactions energy: -469.092 where: short stacking energy: -211.732 Base-Backbone interact. energy: -0.403 local terms energy: -191.256820 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -59.611 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -660.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.821676 (E_RNA) where: Base-Base interactions energy: -465.559 where: short stacking energy: -205.250 Base-Backbone interact. energy: -0.266 local terms energy: -196.996414 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 2.070 (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: 388 Temperature: 1.150000 Total energy: -622.367186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.367186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.739387 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.278 local terms energy: -189.011893 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -510.424692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.424692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356592 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -153.186 Base-Backbone interact. energy: 0.406 local terms energy: -167.236349 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -30.140 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -464.387343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000209 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -120.788 Base-Backbone interact. energy: 0.098 local terms energy: -152.276366 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -448.052389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914856 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -134.627 Base-Backbone interact. energy: -1.002 local terms energy: -155.757227 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -25.789 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -426.624205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146240 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -129.901 Base-Backbone interact. energy: 3.534 local terms energy: -121.921916 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -19.800 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -706.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.588917 (E_RNA) where: Base-Base interactions energy: -484.440 where: short stacking energy: -220.804 Base-Backbone interact. energy: -0.457 local terms energy: -221.692375 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -692.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.914427 (E_RNA) where: Base-Base interactions energy: -493.514 where: short stacking energy: -220.946 Base-Backbone interact. energy: -0.816 local terms energy: -200.583906 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -60.487 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -691.377681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.377681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.361641 (E_RNA) where: Base-Base interactions energy: -500.183 where: short stacking energy: -212.151 Base-Backbone interact. energy: 0.404 local terms energy: -193.583313 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -60.850 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -668.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.770548 (E_RNA) where: Base-Base interactions energy: -464.885 where: short stacking energy: -201.626 Base-Backbone interact. energy: -0.171 local terms energy: -205.715214 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -649.077611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.077611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.471054 (E_RNA) where: Base-Base interactions energy: -461.381 where: short stacking energy: -203.860 Base-Backbone interact. energy: 0.294 local terms energy: -190.383125 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -637.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.094889 (E_RNA) where: Base-Base interactions energy: -464.805 where: short stacking energy: -190.443 Base-Backbone interact. energy: 1.173 local terms energy: -175.462623 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.506 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -484.731111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.840501 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -140.973 Base-Backbone interact. energy: 3.370 local terms energy: -165.960282 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -31.935 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -491.031965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.231218 (E_RNA) where: Base-Base interactions energy: -328.849 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.278 local terms energy: -162.104199 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -440.778744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.778744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.378644 (E_RNA) where: Base-Base interactions energy: -307.250 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.041 local terms energy: -136.088101 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -459.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723780 (E_RNA) where: Base-Base interactions energy: -304.830 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.506 local terms energy: -154.387217 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.121 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -702.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.450164 (E_RNA) where: Base-Base interactions energy: -493.019 where: short stacking energy: -209.567 Base-Backbone interact. energy: -0.252 local terms energy: -209.179615 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -696.040907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473004 (E_RNA) where: Base-Base interactions energy: -488.058 where: short stacking energy: -212.635 Base-Backbone interact. energy: -0.431 local terms energy: -209.983686 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -58.684 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -686.888389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.888389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.984587 (E_RNA) where: Base-Base interactions energy: -475.803 where: short stacking energy: -205.694 Base-Backbone interact. energy: -0.647 local terms energy: -212.533886 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -59.921 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -685.590674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.590674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.981748 (E_RNA) where: Base-Base interactions energy: -493.144 where: short stacking energy: -205.567 Base-Backbone interact. energy: 0.290 local terms energy: -195.128047 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -665.710923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.710923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.029492 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -202.146 Base-Backbone interact. energy: -0.255 local terms energy: -200.347073 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 2.319 (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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -637.389069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.389069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.915113 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -190.254 Base-Backbone interact. energy: -1.676 local terms energy: -190.872285 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -52.345 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -499.402924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883597 (E_RNA) where: Base-Base interactions energy: -340.701 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.257 local terms energy: -158.925840 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -486.854401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.854401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.073583 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.191 local terms energy: -145.770190 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -447.422895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.676793 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -131.691 Base-Backbone interact. energy: 0.258 local terms energy: -147.294951 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -418.595713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.822479 (E_RNA) where: Base-Base interactions energy: -285.839 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.229 local terms energy: -132.753914 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -700.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.391256 (E_RNA) where: Base-Base interactions energy: -494.762 where: short stacking energy: -220.075 Base-Backbone interact. energy: -1.556 local terms energy: -204.073532 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -694.344273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.344273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.893852 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -208.931 Base-Backbone interact. energy: -0.877 local terms energy: -204.796582 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -58.944 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -687.737934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.737934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.426617 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -213.527 Base-Backbone interact. energy: -0.090 local terms energy: -211.657187 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -676.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.395336 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -206.195 Base-Backbone interact. energy: -1.248 local terms energy: -199.622398 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -655.732793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.732793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.665146 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -186.274 Base-Backbone interact. energy: -1.632 local terms energy: -199.417416 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -651.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.564399 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -196.405 Base-Backbone interact. energy: -0.132 local terms energy: -193.023228 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -52.750 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -496.922272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106512 (E_RNA) where: Base-Base interactions energy: -341.708 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.964 local terms energy: -154.435011 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -490.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.937640 (E_RNA) where: Base-Base interactions energy: -334.050 where: short stacking energy: -156.805 Base-Backbone interact. energy: 1.079 local terms energy: -158.966285 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -42.754 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -484.721740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.348638 (E_RNA) where: Base-Base interactions energy: -332.321 where: short stacking energy: -131.924 Base-Backbone interact. energy: -1.243 local terms energy: -154.784312 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.627 (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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -440.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.813271 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.515 local terms energy: -152.023557 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 3.494 (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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -701.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.139744 (E_RNA) where: Base-Base interactions energy: -496.819 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.847 local terms energy: -206.473654 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -57.421 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -678.081917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.081917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.103457 (E_RNA) where: Base-Base interactions energy: -466.829 where: short stacking energy: -202.721 Base-Backbone interact. energy: -0.610 local terms energy: -210.665145 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -673.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.802544 (E_RNA) where: Base-Base interactions energy: -477.005 where: short stacking energy: -209.543 Base-Backbone interact. energy: -1.218 local terms energy: -197.578971 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 2.637 (S_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: 392 Temperature: 1.050000 Total energy: -672.285452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.010088 (E_RNA) where: Base-Base interactions energy: -471.927 where: short stacking energy: -208.686 Base-Backbone interact. energy: -0.797 local terms energy: -202.285927 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 2.725 (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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -646.913534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.443625 (E_RNA) where: Base-Base interactions energy: -457.151 where: short stacking energy: -191.102 Base-Backbone interact. energy: -1.286 local terms energy: -191.006741 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -627.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.239381 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -191.216 Base-Backbone interact. energy: -0.416 local terms energy: -196.344489 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. 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: -489.795782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454746 (E_RNA) where: Base-Base interactions energy: -331.970 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.527 local terms energy: -157.958304 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -32.670 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -486.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.354522 (E_RNA) where: Base-Base interactions energy: -327.851 where: short stacking energy: -140.100 Base-Backbone interact. energy: -1.087 local terms energy: -158.416171 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -452.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.475148 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.995 local terms energy: -150.870820 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 5.719 (S_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: 392 Temperature: 1.350000 Total energy: -424.819592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995002 (E_RNA) where: Base-Base interactions energy: -286.656 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.472 local terms energy: -139.867581 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -696.208028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.208028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.155454 (E_RNA) where: Base-Base interactions energy: -490.970 where: short stacking energy: -221.450 Base-Backbone interact. energy: -0.078 local terms energy: -207.107142 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -60.606 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -684.159647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.159647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.520688 (E_RNA) where: Base-Base interactions energy: -478.955 where: short stacking energy: -208.029 Base-Backbone interact. energy: -0.896 local terms energy: -204.669841 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -678.116538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.116538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.188574 (E_RNA) where: Base-Base interactions energy: -471.187 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.506 local terms energy: -208.496012 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -54.657 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -648.678107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.678107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.007727 (E_RNA) where: Base-Base interactions energy: -453.836 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.942 local terms energy: -196.229754 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -55.193 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -653.855480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.660261 (E_RNA) where: Base-Base interactions energy: -454.295 where: short stacking energy: -204.076 Base-Backbone interact. energy: 0.320 local terms energy: -201.685513 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -627.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.091952 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.719 local terms energy: -190.755499 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.294 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -489.594723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.753817 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -149.474 Base-Backbone interact. energy: -1.147 local terms energy: -145.040455 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -473.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222388 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.604 local terms energy: -155.139611 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -445.394436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.394436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129671 (E_RNA) where: Base-Base interactions energy: -308.375 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.147 local terms energy: -138.607900 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -31.179 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -427.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.397505 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -119.245 Base-Backbone interact. energy: -1.130 local terms energy: -156.001050 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -702.556539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.556539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.672000 (E_RNA) where: Base-Base interactions energy: -483.138 where: short stacking energy: -219.872 Base-Backbone interact. energy: -0.194 local terms energy: -221.339743 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -58.665 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -689.212084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.351280 (E_RNA) where: Base-Base interactions energy: -478.220 where: short stacking energy: -209.668 Base-Backbone interact. energy: 2.202 local terms energy: -213.333378 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -675.806863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.806863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.309136 (E_RNA) where: Base-Base interactions energy: -463.608 where: short stacking energy: -209.046 Base-Backbone interact. energy: -0.448 local terms energy: -214.253033 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 2.502 (S_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: 394 Temperature: 1.050000 Total energy: -665.577752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.577752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.745825 (E_RNA) where: Base-Base interactions energy: -467.996 where: short stacking energy: -197.949 Base-Backbone interact. energy: -1.386 local terms energy: -198.364014 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -643.856331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.856331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.979343 (E_RNA) where: Base-Base interactions energy: -449.215 where: short stacking energy: -192.906 Base-Backbone interact. energy: 2.011 local terms energy: -198.775626 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -54.564 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -648.579561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.579561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.029727 (E_RNA) where: Base-Base interactions energy: -452.934 where: short stacking energy: -192.608 Base-Backbone interact. energy: -0.428 local terms energy: -196.667970 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -51.713 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -494.223771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.495658 (E_RNA) where: Base-Base interactions energy: -333.343 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.097 local terms energy: -161.250130 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -465.638807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.004252 (E_RNA) where: Base-Base interactions energy: -305.859 where: short stacking energy: -131.789 Base-Backbone interact. energy: -1.282 local terms energy: -158.863155 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -456.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.703683 (E_RNA) where: Base-Base interactions energy: -305.098 where: short stacking energy: -129.096 Base-Backbone interact. energy: 1.220 local terms energy: -154.825753 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -27.505 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -467.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316550 (E_RNA) where: Base-Base interactions energy: -314.878 where: short stacking energy: -139.281 Base-Backbone interact. energy: 1.523 local terms energy: -156.962136 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -717.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.316762 (E_RNA) where: Base-Base interactions energy: -504.594 where: short stacking energy: -220.981 Base-Backbone interact. energy: -0.158 local terms energy: -214.564738 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -59.518 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -698.888622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.888622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.823737 (E_RNA) where: Base-Base interactions energy: -488.417 where: short stacking energy: -214.412 Base-Backbone interact. energy: -1.012 local terms energy: -210.394993 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -61.434 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -679.350265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.350265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.302253 (E_RNA) where: Base-Base interactions energy: -482.841 where: short stacking energy: -210.659 Base-Backbone interact. energy: -1.535 local terms energy: -196.925850 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.163 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -651.805250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.805250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.354554 (E_RNA) where: Base-Base interactions energy: -465.168 where: short stacking energy: -201.044 Base-Backbone interact. energy: -0.555 local terms energy: -187.631723 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.458 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -665.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.827567 (E_RNA) where: Base-Base interactions energy: -474.433 where: short stacking energy: -212.086 Base-Backbone interact. energy: -0.585 local terms energy: -191.809551 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -634.811670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.509163 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -186.444 Base-Backbone interact. energy: -0.767 local terms energy: -187.736629 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -498.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039480 (E_RNA) where: Base-Base interactions energy: -333.693 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.666 local terms energy: -164.680728 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -492.241504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.473102 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -137.264 Base-Backbone interact. energy: 1.672 local terms energy: -163.519487 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -479.316688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082875 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -144.671 Base-Backbone interact. energy: 2.041 local terms energy: -159.103713 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.284 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -445.716829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.153801 (E_RNA) where: Base-Base interactions energy: -310.289 where: short stacking energy: -134.661 Base-Backbone interact. energy: 3.142 local terms energy: -140.006889 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 1.437 (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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -707.860560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.033815 (E_RNA) where: Base-Base interactions energy: -486.221 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.674 local terms energy: -221.138287 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -690.834090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.834090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515891 (E_RNA) where: Base-Base interactions energy: -482.958 where: short stacking energy: -206.777 Base-Backbone interact. energy: -0.065 local terms energy: -209.492157 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -53.852 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -689.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.422216 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -211.419 Base-Backbone interact. energy: 0.301 local terms energy: -203.898303 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -654.014674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.014674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.768017 (E_RNA) where: Base-Base interactions energy: -454.530 where: short stacking energy: -195.474 Base-Backbone interact. energy: -0.949 local terms energy: -200.289131 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -650.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.776544 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -194.760 Base-Backbone interact. energy: -0.217 local terms energy: -204.388306 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -54.029 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -629.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.981434 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -181.762 Base-Backbone interact. energy: -1.031 local terms energy: -180.117931 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.146 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -505.598033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683492 (E_RNA) where: Base-Base interactions energy: -335.207 where: short stacking energy: -143.335 Base-Backbone interact. energy: 1.129 local terms energy: -171.605640 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -486.582949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.582949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.210612 (E_RNA) where: Base-Base interactions energy: -324.216 where: short stacking energy: -146.343 Base-Backbone interact. energy: -1.163 local terms energy: -161.832283 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.411 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: 396 Temperature: 1.300000 Total energy: -457.437230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618827 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.358 local terms energy: -141.711203 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 2.182 (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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -430.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.104154 (E_RNA) where: Base-Base interactions energy: -283.247 where: short stacking energy: -112.230 Base-Backbone interact. energy: -1.878 local terms energy: -149.978837 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -709.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.022654 (E_RNA) where: Base-Base interactions energy: -497.108 where: short stacking energy: -208.474 Base-Backbone interact. energy: -0.344 local terms energy: -212.570798 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -684.847572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.128686 (E_RNA) where: Base-Base interactions energy: -485.958 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.657 local terms energy: -200.513856 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 2.281 (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: 397 Temperature: 1.000000 Total energy: -691.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.735437 (E_RNA) where: Base-Base interactions energy: -489.998 where: short stacking energy: -206.704 Base-Backbone interact. energy: -0.816 local terms energy: -202.920701 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -661.892326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.892326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.377912 (E_RNA) where: Base-Base interactions energy: -451.031 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.179 local terms energy: -213.168058 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -650.151928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.151928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.192095 (E_RNA) where: Base-Base interactions energy: -456.874 where: short stacking energy: -191.157 Base-Backbone interact. energy: -0.304 local terms energy: -195.014235 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -621.676746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.646752 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -181.925 Base-Backbone interact. energy: 0.860 local terms energy: -197.586310 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 1.970 (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: 397 Temperature: 1.200000 Total energy: -466.018581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.018581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.264125 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.745 local terms energy: -147.027460 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -512.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.290674 (E_RNA) where: Base-Base interactions energy: -340.508 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.760 local terms energy: -172.022572 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -452.157111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.157111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.507825 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -123.468 Base-Backbone interact. energy: 0.684 local terms energy: -146.508458 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -36.091 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -432.780116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.780116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981766 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.380 local terms energy: -142.085098 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -712.982947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.982947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.989711 (E_RNA) where: Base-Base interactions energy: -493.096 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.355 local terms energy: -221.538617 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -711.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087653 (E_RNA) where: Base-Base interactions energy: -492.001 where: short stacking energy: -215.813 Base-Backbone interact. energy: -0.783 local terms energy: -219.303976 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -680.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.330527 (E_RNA) where: Base-Base interactions energy: -462.569 where: short stacking energy: -202.456 Base-Backbone interact. energy: -2.030 local terms energy: -218.731930 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -673.717596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.717596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.343942 (E_RNA) where: Base-Base interactions energy: -483.186 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.986 local terms energy: -191.172080 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -60.840 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -661.923111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.147491 (E_RNA) where: Base-Base interactions energy: -457.753 where: short stacking energy: -196.769 Base-Backbone interact. energy: -0.660 local terms energy: -206.734526 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -57.644 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -632.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.899954 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -192.485 Base-Backbone interact. energy: -1.065 local terms energy: -196.651436 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -493.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159873 (E_RNA) where: Base-Base interactions energy: -332.109 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.507 local terms energy: -163.543901 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -33.404 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -501.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249868 (E_RNA) where: Base-Base interactions energy: -333.774 where: short stacking energy: -157.766 Base-Backbone interact. energy: 1.414 local terms energy: -169.889396 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -470.084051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.084051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349937 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -143.424 Base-Backbone interact. energy: 1.080 local terms energy: -154.467895 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -454.600572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.600572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595821 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -135.492 Base-Backbone interact. energy: 3.517 local terms energy: -133.108801 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -32.434 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -725.093874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.093874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.539647 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -213.216 Base-Backbone interact. energy: -1.351 local terms energy: -221.637243 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -60.537 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -690.297306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.297306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.318298 (E_RNA) where: Base-Base interactions energy: -479.795 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.239 local terms energy: -210.284611 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -685.456432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.456432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.817521 (E_RNA) where: Base-Base interactions energy: -480.295 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.137 local terms energy: -207.385609 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -665.679045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.679045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.275079 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -201.610 Base-Backbone interact. energy: -0.373 local terms energy: -205.696695 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -60.057 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -656.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.473794 (E_RNA) where: Base-Base interactions energy: -458.524 where: short stacking energy: -204.534 Base-Backbone interact. energy: -1.063 local terms energy: -198.886731 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -644.409704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.409704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.430366 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -185.261 Base-Backbone interact. energy: -0.194 local terms energy: -194.943422 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.819 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -512.361161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757751 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.718 local terms energy: -166.401617 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -498.256217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.708726 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.624 local terms energy: -164.235801 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -484.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610223 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.810 local terms energy: -148.446681 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -31.091 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: 399 Temperature: 1.350000 Total energy: -444.460411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.460411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.117550 (E_RNA) where: Base-Base interactions energy: -300.789 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.399 local terms energy: -143.929566 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -711.790260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.790260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.129527 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -222.218 Base-Backbone interact. energy: -1.214 local terms energy: -222.320669 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -694.719033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.719033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.697814 (E_RNA) where: Base-Base interactions energy: -493.703 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.234 local terms energy: -202.760923 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 1.979 (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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -680.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.583827 (E_RNA) where: Base-Base interactions energy: -476.768 where: short stacking energy: -202.162 Base-Backbone interact. energy: 0.455 local terms energy: -207.271816 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -55.526 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: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -668.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.942343 (E_RNA) where: Base-Base interactions energy: -468.774 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.238 local terms energy: -201.929823 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -652.629271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.629271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.184186 (E_RNA) where: Base-Base interactions energy: -448.983 where: short stacking energy: -190.237 Base-Backbone interact. energy: 1.022 local terms energy: -207.223057 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -55.910 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -633.987377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.189941 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -187.035 Base-Backbone interact. energy: 0.525 local terms energy: -203.367449 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -502.541146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611000 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.692 local terms energy: -156.827665 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -491.208569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805535 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.417 local terms energy: -180.194926 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -478.026554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.681003 (E_RNA) where: Base-Base interactions energy: -334.607 where: short stacking energy: -136.097 Base-Backbone interact. energy: 4.513 local terms energy: -148.586799 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -470.683717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.683717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.440556 (E_RNA) where: Base-Base interactions energy: -312.921 where: short stacking energy: -140.459 Base-Backbone interact. energy: 2.109 local terms energy: -160.629202 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -29.568 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -695.241696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.241696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.290866 (E_RNA) where: Base-Base interactions energy: -480.664 where: short stacking energy: -212.254 Base-Backbone interact. energy: -1.651 local terms energy: -212.975835 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -688.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.058490 (E_RNA) where: Base-Base interactions energy: -488.247 where: short stacking energy: -209.919 Base-Backbone interact. energy: -0.554 local terms energy: -201.257147 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -58.671 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -680.492898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.492898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.740686 (E_RNA) where: Base-Base interactions energy: -484.376 where: short stacking energy: -214.975 Base-Backbone interact. energy: -0.265 local terms energy: -198.099152 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -688.066915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.066915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.745276 (E_RNA) where: Base-Base interactions energy: -474.263 where: short stacking energy: -206.531 Base-Backbone interact. energy: -0.229 local terms energy: -216.253832 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -651.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.349833 (E_RNA) where: Base-Base interactions energy: -455.268 where: short stacking energy: -198.008 Base-Backbone interact. energy: -0.719 local terms energy: -197.362908 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -631.144555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.144555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.582103 (E_RNA) where: Base-Base interactions energy: -453.098 where: short stacking energy: -183.457 Base-Backbone interact. energy: 0.497 local terms energy: -179.980919 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -493.802606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.802606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370727 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -153.221 Base-Backbone interact. energy: -1.417 local terms energy: -148.958436 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -489.290668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.290668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512966 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.693 local terms energy: -153.255487 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -473.696513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.696513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605604 (E_RNA) where: Base-Base interactions energy: -319.050 where: short stacking energy: -136.009 Base-Backbone interact. energy: 1.217 local terms energy: -156.772378 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -26.875 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -433.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142239 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.904 local terms energy: -130.671093 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -705.984249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.984249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.304391 (E_RNA) where: Base-Base interactions energy: -494.284 where: short stacking energy: -213.552 Base-Backbone interact. energy: -1.177 local terms energy: -211.843321 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -56.619 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -684.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.047484 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -204.324 Base-Backbone interact. energy: -0.481 local terms energy: -196.675187 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -700.040178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.989496 (E_RNA) where: Base-Base interactions energy: -490.127 where: short stacking energy: -219.988 Base-Backbone interact. energy: -0.528 local terms energy: -212.334325 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 2.949 (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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -662.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.377626 (E_RNA) where: Base-Base interactions energy: -459.015 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.036 local terms energy: -203.325867 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -656.648990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.648990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.975072 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -194.061 Base-Backbone interact. energy: -0.148 local terms energy: -199.255971 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -52.692 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -623.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423847 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.696 local terms energy: -193.026432 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -56.163 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -504.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427753 (E_RNA) where: Base-Base interactions energy: -328.905 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.420 local terms energy: -176.102741 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -33.637 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -456.213574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.213574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.936811 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.897 local terms energy: -141.162678 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -21.248 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -481.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021462 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.467 local terms energy: -151.303617 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -463.105941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.453145 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -132.470 Base-Backbone interact. energy: 1.412 local terms energy: -147.122374 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -707.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.103243 (E_RNA) where: Base-Base interactions energy: -489.914 where: short stacking energy: -211.951 Base-Backbone interact. energy: -0.217 local terms energy: -219.972239 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -676.685950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.708533 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -200.473 Base-Backbone interact. energy: -0.172 local terms energy: -186.967020 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -678.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.188427 (E_RNA) where: Base-Base interactions energy: -476.357 where: short stacking energy: -207.110 Base-Backbone interact. energy: 0.387 local terms energy: -204.218741 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -656.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.557083 (E_RNA) where: Base-Base interactions energy: -460.549 where: short stacking energy: -191.889 Base-Backbone interact. energy: -1.247 local terms energy: -194.761749 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -649.445573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.445573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.562270 (E_RNA) where: Base-Base interactions energy: -474.927 where: short stacking energy: -199.022 Base-Backbone interact. energy: 2.117 local terms energy: -178.752235 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -51.436 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -635.975448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.975448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.999795 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -183.400 Base-Backbone interact. energy: -1.483 local terms energy: -198.738697 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.287100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.287100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429353 (E_RNA) where: Base-Base interactions energy: -343.060 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.556 local terms energy: -169.813120 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -497.474182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.370549 (E_RNA) where: Base-Base interactions energy: -347.960 where: short stacking energy: -158.107 Base-Backbone interact. energy: -1.155 local terms energy: -149.256058 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -32.689 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -438.969276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.969276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.960894 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.938 local terms energy: -135.370960 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -22.734 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -461.473127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.643076 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -120.690 Base-Backbone interact. energy: -1.284 local terms energy: -163.492376 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -695.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.294603 (E_RNA) where: Base-Base interactions energy: -492.339 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.266 local terms energy: -205.690234 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -61.310 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -683.369426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.406527 (E_RNA) where: Base-Base interactions energy: -466.232 where: short stacking energy: -188.833 Base-Backbone interact. energy: -1.062 local terms energy: -216.112645 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -659.835023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.835023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.399845 (E_RNA) where: Base-Base interactions energy: -459.632 where: short stacking energy: -193.138 Base-Backbone interact. energy: -1.606 local terms energy: -199.161558 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -672.443138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.443138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.557291 (E_RNA) where: Base-Base interactions energy: -470.333 where: short stacking energy: -214.419 Base-Backbone interact. energy: -1.123 local terms energy: -204.101463 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -639.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.665091 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -190.574 Base-Backbone interact. energy: -2.000 local terms energy: -193.809752 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -636.202811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.202811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.717049 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -184.016 Base-Backbone interact. energy: -0.338 local terms energy: -189.457432 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -484.364458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.364458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881354 (E_RNA) where: Base-Base interactions energy: -320.417 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.032 local terms energy: -164.496776 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -470.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349580 (E_RNA) where: Base-Base interactions energy: -324.176 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.201 local terms energy: -146.972531 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -23.176 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -482.487334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.601747 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -143.342 Base-Backbone interact. energy: -1.020 local terms energy: -168.521603 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -467.028651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.028651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.246827 (E_RNA) where: Base-Base interactions energy: -319.810 where: short stacking energy: -144.278 Base-Backbone interact. energy: 1.490 local terms energy: -148.926012 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -705.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.166018 (E_RNA) where: Base-Base interactions energy: -493.061 where: short stacking energy: -214.166 Base-Backbone interact. energy: -0.698 local terms energy: -214.407343 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -682.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.935727 (E_RNA) where: Base-Base interactions energy: -481.219 where: short stacking energy: -198.864 Base-Backbone interact. energy: -0.749 local terms energy: -200.968139 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -682.969922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.969922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.017417 (E_RNA) where: Base-Base interactions energy: -483.516 where: short stacking energy: -199.783 Base-Backbone interact. energy: -1.632 local terms energy: -198.869101 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -57.405 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -659.995357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.995357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.301807 (E_RNA) where: Base-Base interactions energy: -476.563 where: short stacking energy: -200.142 Base-Backbone interact. energy: -1.312 local terms energy: -184.426809 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -672.579834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.579834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.323542 (E_RNA) where: Base-Base interactions energy: -474.403 where: short stacking energy: -206.494 Base-Backbone interact. energy: -0.541 local terms energy: -199.379763 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -55.714 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -654.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.527610 (E_RNA) where: Base-Base interactions energy: -464.763 where: short stacking energy: -198.315 Base-Backbone interact. energy: -0.818 local terms energy: -190.947323 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 2.474 (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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -496.763125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.958245 (E_RNA) where: Base-Base interactions energy: -340.844 where: short stacking energy: -147.682 Base-Backbone interact. energy: 0.719 local terms energy: -156.833092 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -504.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774972 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.979 local terms energy: -177.758953 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -498.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.497960 (E_RNA) where: Base-Base interactions energy: -350.462 where: short stacking energy: -156.558 Base-Backbone interact. energy: 2.237 local terms energy: -151.272972 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -35.289 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -419.920755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.920755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.046245 (E_RNA) where: Base-Base interactions energy: -273.091 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.738 local terms energy: -146.217456 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -14.268 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -696.968537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.968537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.980073 (E_RNA) where: Base-Base interactions energy: -481.491 where: short stacking energy: -195.139 Base-Backbone interact. energy: -0.426 local terms energy: -215.063188 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -693.993221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.993221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.207156 (E_RNA) where: Base-Base interactions energy: -496.528 where: short stacking energy: -203.957 Base-Backbone interact. energy: -1.591 local terms energy: -199.088154 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -685.966745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.966745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.069593 (E_RNA) where: Base-Base interactions energy: -477.772 where: short stacking energy: -220.206 Base-Backbone interact. energy: -0.817 local terms energy: -207.480136 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -658.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.017345 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -204.588 Base-Backbone interact. energy: 1.325 local terms energy: -196.453602 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -57.366 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -649.576832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.576832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.839583 (E_RNA) where: Base-Base interactions energy: -465.705 where: short stacking energy: -205.056 Base-Backbone interact. energy: -0.774 local terms energy: -185.360365 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -60.833 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -637.689488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.689488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.706340 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -187.142 Base-Backbone interact. energy: -1.378 local terms energy: -191.237699 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -525.110622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.110622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275395 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -155.584 Base-Backbone interact. energy: 1.638 local terms energy: -159.475097 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -492.235269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.729782 (E_RNA) where: Base-Base interactions energy: -324.106 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.635 local terms energy: -167.989317 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -488.153925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775638 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -146.995 Base-Backbone interact. energy: 0.041 local terms energy: -160.748276 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -33.678 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -459.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.204185 (E_RNA) where: Base-Base interactions energy: -317.600 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.432 local terms energy: -143.036310 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -700.063610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.063610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.431764 (E_RNA) where: Base-Base interactions energy: -492.060 where: short stacking energy: -212.858 Base-Backbone interact. energy: -2.145 local terms energy: -206.227416 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -686.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.413514 (E_RNA) where: Base-Base interactions energy: -472.546 where: short stacking energy: -204.375 Base-Backbone interact. energy: 0.706 local terms energy: -214.573480 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -682.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.093553 (E_RNA) where: Base-Base interactions energy: -484.802 where: short stacking energy: -205.005 Base-Backbone interact. energy: -0.833 local terms energy: -199.459066 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -679.538729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.538729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.017308 (E_RNA) where: Base-Base interactions energy: -482.456 where: short stacking energy: -201.862 Base-Backbone interact. energy: -1.273 local terms energy: -198.288449 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -56.813 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -646.997033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.997033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.608551 (E_RNA) where: Base-Base interactions energy: -456.170 where: short stacking energy: -199.513 Base-Backbone interact. energy: -0.130 local terms energy: -194.308118 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -645.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.973095 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -194.998 Base-Backbone interact. energy: -0.257 local terms energy: -180.759765 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -56.759 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -485.755888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.755888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.133223 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.332 local terms energy: -148.736735 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -528.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561240 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -172.440 Base-Backbone interact. energy: 1.896 local terms energy: -170.662625 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -471.084779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779082 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -130.949 Base-Backbone interact. energy: -1.087 local terms energy: -142.816309 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -435.012056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.012056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.691100 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -113.196 Base-Backbone interact. energy: -1.431 local terms energy: -149.240569 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -21.208 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -699.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.110625 (E_RNA) where: Base-Base interactions energy: -490.723 where: short stacking energy: -206.095 Base-Backbone interact. energy: -0.975 local terms energy: -207.412745 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -700.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.565632 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -214.856 Base-Backbone interact. energy: -0.093 local terms energy: -202.384147 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -673.293375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.293375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.207854 (E_RNA) where: Base-Base interactions energy: -477.796 where: short stacking energy: -199.895 Base-Backbone interact. energy: -0.856 local terms energy: -196.555679 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -58.223 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -658.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.091196 (E_RNA) where: Base-Base interactions energy: -465.486 where: short stacking energy: -194.653 Base-Backbone interact. energy: 0.075 local terms energy: -194.679530 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -664.837734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.837734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.944629 (E_RNA) where: Base-Base interactions energy: -464.312 where: short stacking energy: -197.090 Base-Backbone interact. energy: -0.606 local terms energy: -202.026232 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -55.741 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -625.973523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.973523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.841539 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -193.729 Base-Backbone interact. energy: 0.391 local terms energy: -182.537773 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -56.274 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -518.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811056 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -150.634 Base-Backbone interact. energy: 2.377 local terms energy: -155.094637 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -33.894 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -487.059116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.059116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205677 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.364 local terms energy: -165.146282 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -30.243 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -453.654994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.654994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436212 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -141.523 Base-Backbone interact. energy: 0.716 local terms energy: -138.538066 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -24.901 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -465.997921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102375 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -139.963 Base-Backbone interact. energy: 2.977 local terms energy: -135.728570 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -702.997806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.997806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.223692 (E_RNA) where: Base-Base interactions energy: -499.197 where: short stacking energy: -211.989 Base-Backbone interact. energy: -0.449 local terms energy: -203.577173 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -704.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882401 (E_RNA) where: Base-Base interactions energy: -497.718 where: short stacking energy: -222.202 Base-Backbone interact. energy: -1.022 local terms energy: -206.142865 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -680.852363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.852363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121528 (E_RNA) where: Base-Base interactions energy: -480.888 where: short stacking energy: -207.345 Base-Backbone interact. energy: -0.130 local terms energy: -202.102874 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -667.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.512999 (E_RNA) where: Base-Base interactions energy: -463.155 where: short stacking energy: -201.495 Base-Backbone interact. energy: -0.314 local terms energy: -207.043661 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -651.070211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.070211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.232882 (E_RNA) where: Base-Base interactions energy: -452.357 where: short stacking energy: -198.097 Base-Backbone interact. energy: -1.252 local terms energy: -200.623541 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -54.672 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -636.290502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.290502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.102921 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -184.980 Base-Backbone interact. energy: -0.998 local terms energy: -185.693292 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -53.465 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -491.476164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.921163 (E_RNA) where: Base-Base interactions energy: -339.764 where: short stacking energy: -153.484 Base-Backbone interact. energy: 3.329 local terms energy: -155.486273 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -488.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.304909 (E_RNA) where: Base-Base interactions energy: -328.551 where: short stacking energy: -151.742 Base-Backbone interact. energy: 0.401 local terms energy: -161.155463 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -466.403053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.403053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699056 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -132.978 Base-Backbone interact. energy: 0.207 local terms energy: -150.816473 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -444.145735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755556 (E_RNA) where: Base-Base interactions energy: -302.494 where: short stacking energy: -134.442 Base-Backbone interact. energy: 1.296 local terms energy: -145.557297 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 2.610 (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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -695.609833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.609833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.727430 (E_RNA) where: Base-Base interactions energy: -490.162 where: short stacking energy: -202.529 Base-Backbone interact. energy: -1.353 local terms energy: -204.212637 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -695.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.822977 (E_RNA) where: Base-Base interactions energy: -496.422 where: short stacking energy: -210.807 Base-Backbone interact. energy: -0.521 local terms energy: -198.879472 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -675.683201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.683201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.889046 (E_RNA) where: Base-Base interactions energy: -473.204 where: short stacking energy: -199.166 Base-Backbone interact. energy: -0.120 local terms energy: -203.565086 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -54.285 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -662.312066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.312066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.907334 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -199.385 Base-Backbone interact. energy: -0.759 local terms energy: -190.232587 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -56.142 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -651.116941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.116941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.573968 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -204.604 Base-Backbone interact. energy: -0.863 local terms energy: -194.872807 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -617.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.377184 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.431 local terms energy: -191.220179 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -479.454992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186609 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -130.558 Base-Backbone interact. energy: -1.116 local terms energy: -154.249777 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -21.966 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -471.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.918542 (E_RNA) where: Base-Base interactions energy: -325.177 where: short stacking energy: -142.966 Base-Backbone interact. energy: 2.523 local terms energy: -150.264302 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.002 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -475.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.244134 (E_RNA) where: Base-Base interactions energy: -315.161 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.090 local terms energy: -162.992368 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -433.681168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.108529 (E_RNA) where: Base-Base interactions energy: -288.859 where: short stacking energy: -127.993 Base-Backbone interact. energy: 1.880 local terms energy: -147.129019 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -697.852023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.852023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.102698 (E_RNA) where: Base-Base interactions energy: -486.602 where: short stacking energy: -212.111 Base-Backbone interact. energy: -0.589 local terms energy: -210.911909 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -684.776901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.776901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.900899 (E_RNA) where: Base-Base interactions energy: -478.615 where: short stacking energy: -205.798 Base-Backbone interact. energy: -1.893 local terms energy: -207.392193 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -681.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.256390 (E_RNA) where: Base-Base interactions energy: -475.404 where: short stacking energy: -200.016 Base-Backbone interact. energy: -0.884 local terms energy: -205.968299 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -655.322720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.322720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.291353 (E_RNA) where: Base-Base interactions energy: -467.078 where: short stacking energy: -206.821 Base-Backbone interact. energy: -0.513 local terms energy: -190.700649 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 2.969 (S_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: 411 Temperature: 1.100000 Total energy: -651.095680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.095680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.751225 (E_RNA) where: Base-Base interactions energy: -469.000 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.983 local terms energy: -183.767778 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 2.656 (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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -638.391215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.391215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.387372 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -189.755 Base-Backbone interact. energy: -0.616 local terms energy: -204.963528 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -59.342 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -496.995724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.249540 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.221 local terms energy: -156.090393 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -481.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736623 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.134 local terms energy: -155.527100 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -42.006 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -476.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.385280 (E_RNA) where: Base-Base interactions energy: -320.249 where: short stacking energy: -140.498 Base-Backbone interact. energy: 0.969 local terms energy: -158.104486 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -438.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441783 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.575 local terms energy: -140.729800 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -30.341 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -713.106322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.106322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.183895 (E_RNA) where: Base-Base interactions energy: -499.535 where: short stacking energy: -220.795 Base-Backbone interact. energy: -0.662 local terms energy: -212.986923 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -700.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.679184 (E_RNA) where: Base-Base interactions energy: -500.657 where: short stacking energy: -206.457 Base-Backbone interact. energy: -1.318 local terms energy: -201.704302 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -673.001936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.515880 (E_RNA) where: Base-Base interactions energy: -481.059 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.414 local terms energy: -194.042858 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -656.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.369785 (E_RNA) where: Base-Base interactions energy: -460.841 where: short stacking energy: -201.813 Base-Backbone interact. energy: -1.111 local terms energy: -195.417150 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.777 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -651.643042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.154926 (E_RNA) where: Base-Base interactions energy: -453.607 where: short stacking energy: -189.927 Base-Backbone interact. energy: -1.361 local terms energy: -199.186180 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 2.512 (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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -631.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.799959 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -180.141 Base-Backbone interact. energy: -0.702 local terms energy: -185.983788 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -53.861 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -497.915063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.124422 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -150.640 Base-Backbone interact. energy: 0.929 local terms energy: -178.574507 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -33.010 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -480.194539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954508 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.431 local terms energy: -152.286482 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -457.084709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.084709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.368779 (E_RNA) where: Base-Base interactions energy: -296.404 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.463 local terms energy: -161.428581 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -438.664142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.978055 (E_RNA) where: Base-Base interactions energy: -291.324 where: short stacking energy: -125.612 Base-Backbone interact. energy: 0.137 local terms energy: -147.791744 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -26.986 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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -712.245764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.245764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.507424 (E_RNA) where: Base-Base interactions energy: -496.356 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.373 local terms energy: -215.778411 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -693.293137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.293137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.680898 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -202.798 Base-Backbone interact. energy: 0.150 local terms energy: -215.242898 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -678.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.299950 (E_RNA) where: Base-Base interactions energy: -479.329 where: short stacking energy: -201.381 Base-Backbone interact. energy: -0.113 local terms energy: -200.857279 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -56.625 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -663.903953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.903953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.191233 (E_RNA) where: Base-Base interactions energy: -464.982 where: short stacking energy: -194.863 Base-Backbone interact. energy: -0.642 local terms energy: -198.567421 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -640.871865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.871865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.388252 (E_RNA) where: Base-Base interactions energy: -450.651 where: short stacking energy: -189.860 Base-Backbone interact. energy: -0.350 local terms energy: -191.387917 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -52.716 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -640.673783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.673783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.506919 (E_RNA) where: Base-Base interactions energy: -456.329 where: short stacking energy: -191.263 Base-Backbone interact. energy: -1.051 local terms energy: -184.126888 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -513.315825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101114 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.102 local terms energy: -181.779113 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 2.785 (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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -471.339535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.962904 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -131.841 Base-Backbone interact. energy: -1.158 local terms energy: -154.808827 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 2.623 (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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -465.122772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.122772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.000413 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.678 local terms energy: -159.096527 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -436.438559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.438559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.083266 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.395 local terms energy: -132.018208 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -27.021 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -709.859732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.859732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.898383 (E_RNA) where: Base-Base interactions energy: -503.501 where: short stacking energy: -208.825 Base-Backbone interact. energy: -0.161 local terms energy: -209.236351 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -689.592046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.592046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.717254 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -209.358 Base-Backbone interact. energy: 0.428 local terms energy: -215.673069 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -673.679329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.679329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.087585 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -204.817 Base-Backbone interact. energy: -0.340 local terms energy: -197.195186 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -666.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.463416 (E_RNA) where: Base-Base interactions energy: -474.974 where: short stacking energy: -209.699 Base-Backbone interact. energy: -1.400 local terms energy: -190.089956 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -659.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.744482 (E_RNA) where: Base-Base interactions energy: -466.320 where: short stacking energy: -201.968 Base-Backbone interact. energy: -0.947 local terms energy: -193.477217 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -59.071 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -621.950245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.950245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528681 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -183.319 Base-Backbone interact. energy: 4.257 local terms energy: -182.856204 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -498.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646124 (E_RNA) where: Base-Base interactions energy: -348.590 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.236 local terms energy: -151.819949 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -468.762301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.762301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316059 (E_RNA) where: Base-Base interactions energy: -318.473 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.944 local terms energy: -152.899338 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -448.335561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.335561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413787 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.420 local terms energy: -140.445734 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -424.716926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.716926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.266279 (E_RNA) where: Base-Base interactions energy: -287.393 where: short stacking energy: -127.001 Base-Backbone interact. energy: 1.872 local terms energy: -141.745209 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 2.549 (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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -707.587582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.587582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.833316 (E_RNA) where: Base-Base interactions energy: -498.296 where: short stacking energy: -218.923 Base-Backbone interact. energy: -1.226 local terms energy: -210.311165 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -686.411271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.493559 (E_RNA) where: Base-Base interactions energy: -489.870 where: short stacking energy: -222.058 Base-Backbone interact. energy: -0.427 local terms energy: -196.196227 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -678.165419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.165419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.957491 (E_RNA) where: Base-Base interactions energy: -471.646 where: short stacking energy: -189.949 Base-Backbone interact. energy: -1.192 local terms energy: -206.120147 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -53.278 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -645.857255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.857255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.837482 (E_RNA) where: Base-Base interactions energy: -451.224 where: short stacking energy: -182.443 Base-Backbone interact. energy: 0.534 local terms energy: -196.147261 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -53.247 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -650.630627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.630627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.907800 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.830 local terms energy: -206.109147 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -54.847 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -631.736449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.452967 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.370 local terms energy: -190.602043 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -501.576463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623186 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.365 local terms energy: -167.726514 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -33.962 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -473.533768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.533768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.623724 (E_RNA) where: Base-Base interactions energy: -317.910 where: short stacking energy: -137.532 Base-Backbone interact. energy: 1.502 local terms energy: -159.216157 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -30.473 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -454.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.527319 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.837 local terms energy: -146.933101 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -432.572065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.572065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.355961 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -113.294 Base-Backbone interact. energy: -1.605 local terms energy: -140.271297 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -19.353 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -711.406328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.057128 (E_RNA) where: Base-Base interactions energy: -507.378 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.467 local terms energy: -206.212294 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -691.237419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.237419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.456161 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -205.244 Base-Backbone interact. energy: -0.240 local terms energy: -220.662135 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -667.777643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.777643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.754131 (E_RNA) where: Base-Base interactions energy: -462.189 where: short stacking energy: -200.803 Base-Backbone interact. energy: 1.564 local terms energy: -208.128277 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -656.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.753463 (E_RNA) where: Base-Base interactions energy: -469.461 where: short stacking energy: -194.183 Base-Backbone interact. energy: 2.011 local terms energy: -189.304360 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -648.894966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.894966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.604269 (E_RNA) where: Base-Base interactions energy: -451.230 where: short stacking energy: -193.941 Base-Backbone interact. energy: 0.628 local terms energy: -199.001578 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -632.879890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.879890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.831997 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -193.203 Base-Backbone interact. energy: -0.124 local terms energy: -205.580453 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 2.952 (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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -512.784020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.189552 (E_RNA) where: Base-Base interactions energy: -338.856 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.046 local terms energy: -176.287597 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -482.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.736797 (E_RNA) where: Base-Base interactions energy: -308.093 where: short stacking energy: -144.047 Base-Backbone interact. energy: 3.664 local terms energy: -179.307781 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -37.215 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -457.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.715136 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -125.856 Base-Backbone interact. energy: -1.553 local terms energy: -145.120950 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 2.205 (S_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: 416 Temperature: 1.350000 Total energy: -425.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015418 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -122.679 Base-Backbone interact. energy: 1.008 local terms energy: -134.378453 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -25.213 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -720.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.866011 (E_RNA) where: Base-Base interactions energy: -504.004 where: short stacking energy: -216.046 Base-Backbone interact. energy: -0.789 local terms energy: -218.073122 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -686.015228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.015228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.992233 (E_RNA) where: Base-Base interactions energy: -486.875 where: short stacking energy: -205.114 Base-Backbone interact. energy: -0.868 local terms energy: -199.249235 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -58.649 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -696.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.698481 (E_RNA) where: Base-Base interactions energy: -481.325 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.786 local terms energy: -214.587737 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -672.587417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.587417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.406670 (E_RNA) where: Base-Base interactions energy: -467.749 where: short stacking energy: -189.814 Base-Backbone interact. energy: -1.051 local terms energy: -206.605979 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -52.799 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -662.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.845061 (E_RNA) where: Base-Base interactions energy: -463.183 where: short stacking energy: -190.443 Base-Backbone interact. energy: -1.461 local terms energy: -198.201418 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -58.439 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -640.290656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.290656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.669312 (E_RNA) where: Base-Base interactions energy: -458.681 where: short stacking energy: -191.827 Base-Backbone interact. energy: -0.226 local terms energy: -183.761797 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -495.576710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.576710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720718 (E_RNA) where: Base-Base interactions energy: -335.480 where: short stacking energy: -143.590 Base-Backbone interact. energy: -2.122 local terms energy: -160.118988 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -458.341881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.341881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.587133 (E_RNA) where: Base-Base interactions energy: -308.188 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.761 local terms energy: -151.160219 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -457.260252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.046256 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.152 local terms energy: -146.352803 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -459.817601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.742300 (E_RNA) where: Base-Base interactions energy: -297.830 where: short stacking energy: -140.010 Base-Backbone interact. energy: -1.427 local terms energy: -162.485779 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -32.958 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -714.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.382637 (E_RNA) where: Base-Base interactions energy: -497.509 where: short stacking energy: -219.377 Base-Backbone interact. energy: -0.710 local terms energy: -218.164164 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 2.238 (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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -682.893261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.058209 (E_RNA) where: Base-Base interactions energy: -476.695 where: short stacking energy: -196.197 Base-Backbone interact. energy: -0.467 local terms energy: -206.896006 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -51.732 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -691.258559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.258559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.814158 (E_RNA) where: Base-Base interactions energy: -486.253 where: short stacking energy: -204.822 Base-Backbone interact. energy: -0.352 local terms energy: -207.208930 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -56.455 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -667.430063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.430063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.486757 (E_RNA) where: Base-Base interactions energy: -482.531 where: short stacking energy: -200.571 Base-Backbone interact. energy: -0.449 local terms energy: -184.507115 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -650.628278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.628278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.962787 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -191.143 Base-Backbone interact. energy: -0.360 local terms energy: -190.426062 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -644.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.539876 (E_RNA) where: Base-Base interactions energy: -455.267 where: short stacking energy: -197.218 Base-Backbone interact. energy: -0.896 local terms energy: -190.376795 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -498.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833946 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.155 local terms energy: -152.301745 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -506.523267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655949 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.580 local terms energy: -158.332673 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -475.089987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.089987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.115688 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.300 local terms energy: -159.201509 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -36.653 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -436.840746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.840746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392851 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -110.497 Base-Backbone interact. energy: -1.224 local terms energy: -151.608696 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -23.971 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -720.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.738502 (E_RNA) where: Base-Base interactions energy: -495.460 where: short stacking energy: -215.987 Base-Backbone interact. energy: -0.934 local terms energy: -227.344040 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 2.774 (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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -683.651604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.651604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.480982 (E_RNA) where: Base-Base interactions energy: -476.737 where: short stacking energy: -201.956 Base-Backbone interact. energy: -0.416 local terms energy: -208.328414 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -54.363 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -685.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.315872 (E_RNA) where: Base-Base interactions energy: -482.437 where: short stacking energy: -205.487 Base-Backbone interact. energy: 2.477 local terms energy: -207.356027 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -664.902021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.902021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.952870 (E_RNA) where: Base-Base interactions energy: -469.504 where: short stacking energy: -187.405 Base-Backbone interact. energy: -1.310 local terms energy: -194.138694 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -648.362252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.362252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.554022 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.310 local terms energy: -201.961922 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -56.876 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: 419 Temperature: 1.150000 Total energy: -645.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.417540 (E_RNA) where: Base-Base interactions energy: -456.950 where: short stacking energy: -184.238 Base-Backbone interact. energy: 1.033 local terms energy: -191.499619 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -487.697024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542547 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -158.880 Base-Backbone interact. energy: 1.116 local terms energy: -144.127938 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -32.524 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: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -476.066410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137808 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -143.758 Base-Backbone interact. energy: 0.819 local terms energy: -153.539124 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -477.174271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434531 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -144.476 Base-Backbone interact. energy: -1.167 local terms energy: -137.834701 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -433.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.614257 (E_RNA) where: Base-Base interactions energy: -302.094 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.689 local terms energy: -134.208963 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -25.161 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -713.843064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.843064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.510479 (E_RNA) where: Base-Base interactions energy: -492.279 where: short stacking energy: -218.030 Base-Backbone interact. energy: -0.153 local terms energy: -223.078530 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 1.667 (S_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: 420 Temperature: 0.950000 Total energy: -689.456759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.456759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.363670 (E_RNA) where: Base-Base interactions energy: -476.655 where: short stacking energy: -206.338 Base-Backbone interact. energy: -0.100 local terms energy: -214.608575 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -693.146865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.146865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.668097 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -205.086 Base-Backbone interact. energy: -1.205 local terms energy: -210.041605 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -61.400 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -661.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.513577 (E_RNA) where: Base-Base interactions energy: -459.700 where: short stacking energy: -189.974 Base-Backbone interact. energy: -0.703 local terms energy: -202.110741 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -51.047 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -653.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.778011 (E_RNA) where: Base-Base interactions energy: -468.859 where: short stacking energy: -203.858 Base-Backbone interact. energy: 0.042 local terms energy: -186.961150 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -59.315 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -646.690716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.690716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.735403 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -193.477 Base-Backbone interact. energy: 2.556 local terms energy: -204.285026 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -494.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509768 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -152.538 Base-Backbone interact. energy: 1.094 local terms energy: -157.110636 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -483.668650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.668650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004787 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.476 local terms energy: -165.866229 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -495.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019085 (E_RNA) where: Base-Base interactions energy: -347.580 where: short stacking energy: -151.346 Base-Backbone interact. energy: 0.168 local terms energy: -148.607293 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.942 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -432.101415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.101415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.555020 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.733 local terms energy: -145.641586 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -701.705333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.417992 (E_RNA) where: Base-Base interactions energy: -487.235 where: short stacking energy: -203.802 Base-Backbone interact. energy: -1.928 local terms energy: -213.255851 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -61.967 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -688.852999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.852999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.006437 (E_RNA) where: Base-Base interactions energy: -493.004 where: short stacking energy: -208.110 Base-Backbone interact. energy: -0.874 local terms energy: -195.128746 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -685.891679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.891679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.911692 (E_RNA) where: Base-Base interactions energy: -489.024 where: short stacking energy: -217.835 Base-Backbone interact. energy: 3.129 local terms energy: -202.017016 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -57.235 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -666.917304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.917304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.419342 (E_RNA) where: Base-Base interactions energy: -470.355 where: short stacking energy: -190.598 Base-Backbone interact. energy: -0.603 local terms energy: -198.460526 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -648.406611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.222841 (E_RNA) where: Base-Base interactions energy: -462.574 where: short stacking energy: -207.328 Base-Backbone interact. energy: -0.520 local terms energy: -186.129107 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -60.176 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -633.461584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.461584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.849907 (E_RNA) where: Base-Base interactions energy: -447.708 where: short stacking energy: -189.598 Base-Backbone interact. energy: -1.008 local terms energy: -185.134300 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -497.852764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556991 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.521 local terms energy: -168.563707 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -33.713 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -514.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.538586 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -164.948 Base-Backbone interact. energy: 0.602 local terms energy: -158.184792 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -451.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.007389 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.461 local terms energy: -147.627541 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -466.430398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.430398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744493 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -122.052 Base-Backbone interact. energy: -1.126 local terms energy: -154.281070 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -20.042 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: 422 Temperature: 0.900000 Total energy: -710.125134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.943770 (E_RNA) where: Base-Base interactions energy: -496.574 where: short stacking energy: -217.009 Base-Backbone interact. energy: 0.350 local terms energy: -214.720106 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -58.643 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -688.168177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.168177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.282461 (E_RNA) where: Base-Base interactions energy: -484.240 where: short stacking energy: -200.977 Base-Backbone interact. energy: -0.607 local terms energy: -203.435257 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -683.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.896554 (E_RNA) where: Base-Base interactions energy: -490.653 where: short stacking energy: -204.663 Base-Backbone interact. energy: -0.240 local terms energy: -195.003688 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -61.244 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -666.300522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.300522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.168003 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -208.987 Base-Backbone interact. energy: -0.431 local terms energy: -196.140373 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -649.456943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.456943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.584471 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.470 local terms energy: -206.062000 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -639.942911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.942911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106970 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -197.191 Base-Backbone interact. energy: -0.697 local terms energy: -194.974911 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -55.278 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -540.871522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136212 (E_RNA) where: Base-Base interactions energy: -369.122 where: short stacking energy: -168.938 Base-Backbone interact. energy: 0.578 local terms energy: -172.591987 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -483.084492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420484 (E_RNA) where: Base-Base interactions energy: -342.289 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.728 local terms energy: -140.403308 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -426.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989976 (E_RNA) where: Base-Base interactions energy: -289.254 where: short stacking energy: -123.018 Base-Backbone interact. energy: -1.923 local terms energy: -138.812988 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 3.354 (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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -451.241385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.241385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.673440 (E_RNA) where: Base-Base interactions energy: -308.871 where: short stacking energy: -127.049 Base-Backbone interact. energy: 0.008 local terms energy: -142.810276 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -708.829931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.829931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.259632 (E_RNA) where: Base-Base interactions energy: -494.886 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.330 local terms energy: -214.043636 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -684.021261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.021261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.502038 (E_RNA) where: Base-Base interactions energy: -483.471 where: short stacking energy: -201.343 Base-Backbone interact. energy: -1.024 local terms energy: -203.007025 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -54.290 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -667.549451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.549451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.201706 (E_RNA) where: Base-Base interactions energy: -464.428 where: short stacking energy: -198.605 Base-Backbone interact. energy: -0.410 local terms energy: -203.363862 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -671.688569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.688569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.539949 (E_RNA) where: Base-Base interactions energy: -473.784 where: short stacking energy: -201.377 Base-Backbone interact. energy: -0.775 local terms energy: -198.980435 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -56.347 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -656.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.871854 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -202.585 Base-Backbone interact. energy: -0.548 local terms energy: -205.825776 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -639.452746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.452746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.056271 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -192.127 Base-Backbone interact. energy: -1.999 local terms energy: -191.210299 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -531.642080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027564 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -164.775 Base-Backbone interact. energy: -1.154 local terms energy: -168.718216 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -463.339676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.509114 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -136.450 Base-Backbone interact. energy: 0.844 local terms energy: -141.732339 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -451.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776418 (E_RNA) where: Base-Base interactions energy: -305.362 where: short stacking energy: -125.471 Base-Backbone interact. energy: 0.833 local terms energy: -148.248079 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -21.475 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -449.799303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.915077 (E_RNA) where: Base-Base interactions energy: -305.866 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.375 local terms energy: -145.674088 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.729 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -699.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.163638 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -216.748 Base-Backbone interact. energy: -0.948 local terms energy: -209.936524 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -60.114 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -678.788991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.788991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.257322 (E_RNA) where: Base-Base interactions energy: -473.863 where: short stacking energy: -204.799 Base-Backbone interact. energy: -1.218 local terms energy: -206.176469 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -668.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.234036 (E_RNA) where: Base-Base interactions energy: -479.325 where: short stacking energy: -196.372 Base-Backbone interact. energy: 1.086 local terms energy: -189.995560 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -660.150112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.150112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.404821 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -189.048 Base-Backbone interact. energy: -1.305 local terms energy: -189.556458 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 2.255 (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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -664.485420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.485420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.830727 (E_RNA) where: Base-Base interactions energy: -463.108 where: short stacking energy: -197.995 Base-Backbone interact. energy: -0.474 local terms energy: -201.248700 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -60.675 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -647.779557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.779557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.190724 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -193.830 Base-Backbone interact. energy: -0.511 local terms energy: -195.110312 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -516.547800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830971 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -154.679 Base-Backbone interact. energy: -1.203 local terms energy: -164.221435 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -39.720 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -488.757004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933510 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.801 local terms energy: -169.850712 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -463.291346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.790307 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.496 local terms energy: -148.709293 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -28.902 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -471.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.167517 (E_RNA) where: Base-Base interactions energy: -325.077 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.308 local terms energy: -147.781839 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 1.982 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -700.961483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.961483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.847693 (E_RNA) where: Base-Base interactions energy: -488.876 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.315 local terms energy: -212.656753 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -682.081615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.081615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.495333 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -206.039 Base-Backbone interact. energy: 0.041 local terms energy: -213.532679 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -670.680609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.680609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.836305 (E_RNA) where: Base-Base interactions energy: -461.196 where: short stacking energy: -180.401 Base-Backbone interact. energy: -1.256 local terms energy: -208.384332 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -662.239640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.239640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.660573 (E_RNA) where: Base-Base interactions energy: -469.051 where: short stacking energy: -190.032 Base-Backbone interact. energy: -0.105 local terms energy: -195.504348 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -678.174154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.174154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.679848 (E_RNA) where: Base-Base interactions energy: -465.816 where: short stacking energy: -207.105 Base-Backbone interact. energy: -1.013 local terms energy: -213.851322 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -618.635698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.635698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.883401 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.673 local terms energy: -183.063365 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -582.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434198 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.345 local terms energy: -186.750444 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -43.210 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -477.429570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349408 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -152.008 Base-Backbone interact. energy: -1.398 local terms energy: -145.953281 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.330 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -484.788107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.154189 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.884 local terms energy: -148.790110 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -33.173 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -444.307853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.307853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567645 (E_RNA) where: Base-Base interactions energy: -305.969 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.732 local terms energy: -137.865896 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -692.377413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.377413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.661267 (E_RNA) where: Base-Base interactions energy: -497.845 where: short stacking energy: -216.261 Base-Backbone interact. energy: -0.294 local terms energy: -194.521582 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -59.577 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -705.730183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.730183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.076930 (E_RNA) where: Base-Base interactions energy: -493.255 where: short stacking energy: -215.070 Base-Backbone interact. energy: -0.268 local terms energy: -213.554236 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -61.497 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -673.177262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.177262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.631017 (E_RNA) where: Base-Base interactions energy: -464.443 where: short stacking energy: -189.303 Base-Backbone interact. energy: -0.694 local terms energy: -209.493899 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.494 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: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -652.307193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.307193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.586921 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -189.533 Base-Backbone interact. energy: 4.319 local terms energy: -190.594333 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -656.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.084906 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -192.785 Base-Backbone interact. energy: -0.810 local terms energy: -197.182763 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -58.457 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -644.636130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.636130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992735 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -194.078 Base-Backbone interact. energy: -0.474 local terms energy: -192.538202 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -528.337563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658067 (E_RNA) where: Base-Base interactions energy: -354.394 where: short stacking energy: -150.182 Base-Backbone interact. energy: 0.739 local terms energy: -175.003592 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -446.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.830698 (E_RNA) where: Base-Base interactions energy: -292.028 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.937 local terms energy: -153.865992 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -468.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.639639 (E_RNA) where: Base-Base interactions energy: -329.220 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.431 local terms energy: -139.989250 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -30.455 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -464.092563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027526 (E_RNA) where: Base-Base interactions energy: -320.363 where: short stacking energy: -131.278 Base-Backbone interact. energy: 1.569 local terms energy: -147.233421 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -27.547 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -692.542672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.542672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291334 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -204.878 Base-Backbone interact. energy: -0.099 local terms energy: -213.460766 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -61.614 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -697.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.038981 (E_RNA) where: Base-Base interactions energy: -486.014 where: short stacking energy: -207.373 Base-Backbone interact. energy: -1.458 local terms energy: -211.567257 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -58.110 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -706.482565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.482565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.583476 (E_RNA) where: Base-Base interactions energy: -496.377 where: short stacking energy: -209.693 Base-Backbone interact. energy: -1.456 local terms energy: -210.750947 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -58.104 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -667.331797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.331797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.360169 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -185.378 Base-Backbone interact. energy: -0.303 local terms energy: -187.909637 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -664.496325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.496325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.996731 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -200.184 Base-Backbone interact. energy: -0.831 local terms energy: -189.069554 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -53.757 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -633.424613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.424613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.544864 (E_RNA) where: Base-Base interactions energy: -448.700 where: short stacking energy: -196.158 Base-Backbone interact. energy: -0.782 local terms energy: -184.062574 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -484.197785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.197785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486017 (E_RNA) where: Base-Base interactions energy: -326.452 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.799 local terms energy: -157.234951 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -477.599104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.599104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525621 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -150.866 Base-Backbone interact. energy: -1.422 local terms energy: -142.241883 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 1.927 (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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -453.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.830772 (E_RNA) where: Base-Base interactions energy: -299.107 where: short stacking energy: -127.975 Base-Backbone interact. energy: -1.430 local terms energy: -153.293784 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -501.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209765 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.036 local terms energy: -134.870217 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -38.463 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -703.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.474582 (E_RNA) where: Base-Base interactions energy: -495.794 where: short stacking energy: -213.493 Base-Backbone interact. energy: -0.872 local terms energy: -208.807851 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -707.428013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.428013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.972074 (E_RNA) where: Base-Base interactions energy: -492.337 where: short stacking energy: -224.891 Base-Backbone interact. energy: -0.139 local terms energy: -215.495570 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -62.247 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -682.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.944701 (E_RNA) where: Base-Base interactions energy: -488.210 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.608 local terms energy: -196.125742 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -59.795 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -663.699957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.699957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.870861 (E_RNA) where: Base-Base interactions energy: -473.469 where: short stacking energy: -188.478 Base-Backbone interact. energy: -0.549 local terms energy: -189.852843 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.450 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -655.630823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.630823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.867555 (E_RNA) where: Base-Base interactions energy: -466.769 where: short stacking energy: -189.358 Base-Backbone interact. energy: -1.078 local terms energy: -190.020717 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -55.296 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -640.931576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.931576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.342052 (E_RNA) where: Base-Base interactions energy: -450.275 where: short stacking energy: -201.454 Base-Backbone interact. energy: -0.184 local terms energy: -190.882854 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -507.975655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.437603 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -153.125 Base-Backbone interact. energy: -1.124 local terms energy: -165.448022 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -467.001543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.001543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.162259 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -125.452 Base-Backbone interact. energy: 0.780 local terms energy: -159.512961 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -447.406956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.837081 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.393 local terms energy: -132.341815 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -442.211860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494358 (E_RNA) where: Base-Base interactions energy: -292.334 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.609 local terms energy: -150.551920 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -34.000 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -710.050210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.050210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.242842 (E_RNA) where: Base-Base interactions energy: -502.420 where: short stacking energy: -216.106 Base-Backbone interact. energy: -0.927 local terms energy: -208.895667 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 2.193 (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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -701.065114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.065114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.846522 (E_RNA) where: Base-Base interactions energy: -496.118 where: short stacking energy: -211.991 Base-Backbone interact. energy: -0.339 local terms energy: -205.389005 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -56.905 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -670.831762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.831762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.031538 (E_RNA) where: Base-Base interactions energy: -475.534 where: short stacking energy: -200.610 Base-Backbone interact. energy: -0.617 local terms energy: -196.880269 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -58.368 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -675.257211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.257211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.636240 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -197.623 Base-Backbone interact. energy: -3.032 local terms energy: -198.976089 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -644.341162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.341162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.346006 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -189.977 Base-Backbone interact. energy: 0.089 local terms energy: -199.953065 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -55.897 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -638.545236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.545236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.806353 (E_RNA) where: Base-Base interactions energy: -475.047 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.751 local terms energy: -163.008846 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -514.563190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137361 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -152.800 Base-Backbone interact. energy: -1.701 local terms energy: -153.885413 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -522.418513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.418513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.742915 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -157.727 Base-Backbone interact. energy: 2.147 local terms energy: -175.505361 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -464.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.312538 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -144.211 Base-Backbone interact. energy: 2.132 local terms energy: -153.626007 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -27.807 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -422.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392466 (E_RNA) where: Base-Base interactions energy: -271.907 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.244 local terms energy: -153.240889 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -26.329 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -703.498534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.972278 (E_RNA) where: Base-Base interactions energy: -494.835 where: short stacking energy: -211.190 Base-Backbone interact. energy: -1.287 local terms energy: -207.850955 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -695.163194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.163194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.262997 (E_RNA) where: Base-Base interactions energy: -494.224 where: short stacking energy: -203.335 Base-Backbone interact. energy: -1.046 local terms energy: -201.992670 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -678.616222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.616222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.676494 (E_RNA) where: Base-Base interactions energy: -481.442 where: short stacking energy: -208.695 Base-Backbone interact. energy: -0.342 local terms energy: -196.892849 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -656.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.703943 (E_RNA) where: Base-Base interactions energy: -463.723 where: short stacking energy: -198.954 Base-Backbone interact. energy: 0.554 local terms energy: -194.535854 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -57.724 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: 430 Temperature: 1.100000 Total energy: -648.813517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.813517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186826 (E_RNA) where: Base-Base interactions energy: -458.677 where: short stacking energy: -196.149 Base-Backbone interact. energy: -0.971 local terms energy: -189.537993 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -635.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.539877 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -174.671 Base-Backbone interact. energy: -1.605 local terms energy: -187.342056 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -500.137956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225236 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -144.454 Base-Backbone interact. energy: -1.040 local terms energy: -157.317963 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -464.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.772567 (E_RNA) where: Base-Base interactions energy: -314.040 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.395 local terms energy: -152.337661 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -26.240 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -450.875756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232406 (E_RNA) where: Base-Base interactions energy: -298.232 where: short stacking energy: -125.658 Base-Backbone interact. energy: 0.617 local terms energy: -153.617267 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -418.977207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.310856 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.471 local terms energy: -120.963341 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -705.155317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.155317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.554596 (E_RNA) where: Base-Base interactions energy: -499.094 where: short stacking energy: -199.539 Base-Backbone interact. energy: -0.415 local terms energy: -206.044994 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -56.678 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -699.629598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.629598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.516974 (E_RNA) where: Base-Base interactions energy: -497.349 where: short stacking energy: -206.664 Base-Backbone interact. energy: -1.206 local terms energy: -202.961960 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -60.464 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -673.330449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.506776 (E_RNA) where: Base-Base interactions energy: -467.941 where: short stacking energy: -202.783 Base-Backbone interact. energy: -0.836 local terms energy: -204.730548 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -650.570302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.570302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.816609 (E_RNA) where: Base-Base interactions energy: -464.848 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.321 local terms energy: -185.647260 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -653.359479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.359479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.692378 (E_RNA) where: Base-Base interactions energy: -451.626 where: short stacking energy: -197.338 Base-Backbone interact. energy: -0.336 local terms energy: -201.730274 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -643.623447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.623447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.482834 (E_RNA) where: Base-Base interactions energy: -454.900 where: short stacking energy: -186.951 Base-Backbone interact. energy: -0.711 local terms energy: -188.871469 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -482.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804100 (E_RNA) where: Base-Base interactions energy: -316.830 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.825 local terms energy: -167.148953 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -471.744707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.100848 (E_RNA) where: Base-Base interactions energy: -311.438 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.320 local terms energy: -162.343417 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -26.577 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -474.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.287618 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.493 local terms energy: -148.699698 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -26.288 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -444.836813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.836813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866090 (E_RNA) where: Base-Base interactions energy: -308.284 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.459 local terms energy: -136.122831 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -696.353459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.353459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.857854 (E_RNA) where: Base-Base interactions energy: -488.373 where: short stacking energy: -196.022 Base-Backbone interact. energy: 0.236 local terms energy: -208.721165 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -693.487134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.487134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.506785 (E_RNA) where: Base-Base interactions energy: -486.873 where: short stacking energy: -206.529 Base-Backbone interact. energy: -0.739 local terms energy: -207.894911 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -58.147 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -691.131759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.131759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.336628 (E_RNA) where: Base-Base interactions energy: -481.932 where: short stacking energy: -201.970 Base-Backbone interact. energy: -1.514 local terms energy: -207.890035 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -56.881 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -641.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.319817 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -179.849 Base-Backbone interact. energy: -0.301 local terms energy: -198.947274 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -634.725015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.725015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.115692 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -194.582 Base-Backbone interact. energy: -0.846 local terms energy: -193.985866 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -60.586 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -633.452305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.452305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.979998 (E_RNA) where: Base-Base interactions energy: -448.293 where: short stacking energy: -186.348 Base-Backbone interact. energy: -0.815 local terms energy: -184.872200 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -44.825 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: 432 Temperature: 1.200000 Total energy: -489.219288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.003896 (E_RNA) where: Base-Base interactions energy: -328.333 where: short stacking energy: -157.213 Base-Backbone interact. energy: 0.143 local terms energy: -162.813028 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 1.785 (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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -460.717640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.363254 (E_RNA) where: Base-Base interactions energy: -306.850 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.904 local terms energy: -154.609040 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -29.173 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -443.992704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.240575 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.340 local terms energy: -151.898310 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -445.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.226529 (E_RNA) where: Base-Base interactions energy: -288.391 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.343 local terms energy: -161.492664 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -695.527050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.527050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.867068 (E_RNA) where: Base-Base interactions energy: -489.768 where: short stacking energy: -203.074 Base-Backbone interact. energy: -1.762 local terms energy: -204.336985 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -686.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.960172 (E_RNA) where: Base-Base interactions energy: -487.256 where: short stacking energy: -208.546 Base-Backbone interact. energy: -1.067 local terms energy: -198.636719 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -670.817095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.817095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.854006 (E_RNA) where: Base-Base interactions energy: -486.625 where: short stacking energy: -202.222 Base-Backbone interact. energy: -0.293 local terms energy: -185.935088 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -53.619 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -655.997698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.997698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.529187 (E_RNA) where: Base-Base interactions energy: -466.235 where: short stacking energy: -202.880 Base-Backbone interact. energy: 0.113 local terms energy: -190.406605 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -56.996 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: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -627.994039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.994039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.389267 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.530 local terms energy: -191.064936 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -623.174644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.026258 (E_RNA) where: Base-Base interactions energy: -445.563 where: short stacking energy: -176.909 Base-Backbone interact. energy: 0.297 local terms energy: -178.760311 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -465.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.345979 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -140.554 Base-Backbone interact. energy: 0.053 local terms energy: -139.803847 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -24.041 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -507.815013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682497 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -155.308 Base-Backbone interact. energy: -1.472 local terms energy: -157.746543 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -42.324 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -471.910823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.910823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885901 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.771 local terms energy: -160.153776 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -31.105 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -453.838088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.838088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798065 (E_RNA) where: Base-Base interactions energy: -311.138 where: short stacking energy: -142.256 Base-Backbone interact. energy: 0.557 local terms energy: -149.217087 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 5.960 (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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -685.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.250716 (E_RNA) where: Base-Base interactions energy: -479.107 where: short stacking energy: -197.046 Base-Backbone interact. energy: 1.458 local terms energy: -207.602250 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -690.290503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.290503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.033410 (E_RNA) where: Base-Base interactions energy: -472.500 where: short stacking energy: -203.999 Base-Backbone interact. energy: -1.844 local terms energy: -216.688733 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -56.958 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -677.843279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.843279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.953139 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -196.133 Base-Backbone interact. energy: -1.063 local terms energy: -216.151089 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -669.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.244608 (E_RNA) where: Base-Base interactions energy: -467.512 where: short stacking energy: -201.896 Base-Backbone interact. energy: -1.305 local terms energy: -203.427912 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 2.611 (S_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: 434 Temperature: 1.100000 Total energy: -629.031865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.031865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.169967 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -187.292 Base-Backbone interact. energy: -2.089 local terms energy: -182.334785 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -609.722743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.722743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575234 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -182.366 Base-Backbone interact. energy: -0.354 local terms energy: -178.457635 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -479.488691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.488691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555329 (E_RNA) where: Base-Base interactions energy: -327.266 where: short stacking energy: -148.715 Base-Backbone interact. energy: 1.886 local terms energy: -155.175247 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -30.621 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -472.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.360574 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -141.714 Base-Backbone interact. energy: 0.117 local terms energy: -155.895783 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -452.459664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.459664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221575 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -140.897 Base-Backbone interact. energy: 0.213 local terms energy: -125.239786 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -448.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.130592 (E_RNA) where: Base-Base interactions energy: -307.410 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.748 local terms energy: -141.972801 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -26.348 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -706.609786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.609786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.428999 (E_RNA) where: Base-Base interactions energy: -491.548 where: short stacking energy: -210.617 Base-Backbone interact. energy: 0.320 local terms energy: -217.201363 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 1.819 (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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -711.543685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.543685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.874150 (E_RNA) where: Base-Base interactions energy: -492.038 where: short stacking energy: -212.669 Base-Backbone interact. energy: -1.076 local terms energy: -218.759886 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -662.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.360945 (E_RNA) where: Base-Base interactions energy: -460.289 where: short stacking energy: -201.742 Base-Backbone interact. energy: -0.571 local terms energy: -202.501449 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -56.524 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -670.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.887718 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -195.711 Base-Backbone interact. energy: -0.633 local terms energy: -205.241598 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -56.619 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -656.596442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.596442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.115021 (E_RNA) where: Base-Base interactions energy: -459.789 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.568 local terms energy: -196.758554 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.423 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -594.268550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701876 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -172.011 Base-Backbone interact. energy: 1.504 local terms energy: -184.464154 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -489.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.917490 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -137.125 Base-Backbone interact. energy: 2.686 local terms energy: -153.069537 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -457.894463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.062702 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.226 local terms energy: -149.467371 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 2.168 (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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -451.917239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.554137 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.861 local terms energy: -141.730041 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -434.600624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.600624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797979 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.014 local terms energy: -139.160208 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -712.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.001991 (E_RNA) where: Base-Base interactions energy: -498.663 where: short stacking energy: -219.883 Base-Backbone interact. energy: -0.596 local terms energy: -213.742364 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -63.607 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -696.176335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.176335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.151366 (E_RNA) where: Base-Base interactions energy: -487.197 where: short stacking energy: -212.306 Base-Backbone interact. energy: -0.498 local terms energy: -211.456858 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -55.837 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -676.552168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.552168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.666930 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -209.639 Base-Backbone interact. energy: -0.430 local terms energy: -205.881621 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -56.218 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -666.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.373068 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -200.836 Base-Backbone interact. energy: -0.107 local terms energy: -190.915191 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -654.010511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.010511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.382820 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -195.611 Base-Backbone interact. energy: -0.011 local terms energy: -194.335046 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -639.834459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.834459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.415170 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -185.515 Base-Backbone interact. energy: -1.134 local terms energy: -188.849449 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -52.485 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -491.886780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.886780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.497736 (E_RNA) where: Base-Base interactions energy: -327.189 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.556 local terms energy: -164.752936 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -33.359 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: 436 Temperature: 1.250000 Total energy: -484.027850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521533 (E_RNA) where: Base-Base interactions energy: -311.976 where: short stacking energy: -143.596 Base-Backbone interact. energy: 2.120 local terms energy: -175.665679 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -39.470 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -435.741507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.741507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194190 (E_RNA) where: Base-Base interactions energy: -298.314 where: short stacking energy: -134.084 Base-Backbone interact. energy: 0.872 local terms energy: -142.752166 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -440.285822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.231050 (E_RNA) where: Base-Base interactions energy: -299.963 where: short stacking energy: -114.180 Base-Backbone interact. energy: 5.372 local terms energy: -146.640732 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -735.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.350255 (E_RNA) where: Base-Base interactions energy: -510.388 where: short stacking energy: -228.873 Base-Backbone interact. energy: -1.497 local terms energy: -224.464741 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -62.020 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -697.756926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.756926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614856 (E_RNA) where: Base-Base interactions energy: -487.562 where: short stacking energy: -215.403 Base-Backbone interact. energy: -1.282 local terms energy: -210.770961 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -60.772 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -660.505161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.505161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.722330 (E_RNA) where: Base-Base interactions energy: -477.522 where: short stacking energy: -200.559 Base-Backbone interact. energy: 1.507 local terms energy: -185.707274 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.890 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -686.010779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.010779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.104191 (E_RNA) where: Base-Base interactions energy: -463.326 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.260 local terms energy: -222.517832 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -645.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070324 (E_RNA) where: Base-Base interactions energy: -456.502 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.753 local terms energy: -188.815514 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -53.102 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: 437 Temperature: 1.150000 Total energy: -628.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.708612 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -185.445 Base-Backbone interact. energy: -1.138 local terms energy: -192.321249 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.321 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -484.953211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.953211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552864 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -142.028 Base-Backbone interact. energy: 2.096 local terms energy: -154.405500 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -459.114544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.114544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.273360 (E_RNA) where: Base-Base interactions energy: -332.894 where: short stacking energy: -149.047 Base-Backbone interact. energy: 3.169 local terms energy: -129.548513 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -459.567074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815404 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -142.643 Base-Backbone interact. energy: 5.175 local terms energy: -158.567432 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -445.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672685 (E_RNA) where: Base-Base interactions energy: -303.842 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.592 local terms energy: -141.239133 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -698.100378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.101314 (E_RNA) where: Base-Base interactions energy: -485.036 where: short stacking energy: -207.909 Base-Backbone interact. energy: -0.630 local terms energy: -214.434835 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -57.480 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -701.922200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.922200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.285039 (E_RNA) where: Base-Base interactions energy: -489.018 where: short stacking energy: -215.589 Base-Backbone interact. energy: -0.492 local terms energy: -213.775356 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -61.189 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -669.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.045821 (E_RNA) where: Base-Base interactions energy: -464.511 where: short stacking energy: -204.968 Base-Backbone interact. energy: -0.645 local terms energy: -204.889178 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -670.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.819707 (E_RNA) where: Base-Base interactions energy: -471.968 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.503 local terms energy: -200.349010 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -673.419861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.419861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.035439 (E_RNA) where: Base-Base interactions energy: -482.485 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.062 local terms energy: -191.488954 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -60.327 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -607.912655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907195 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -189.191 Base-Backbone interact. energy: 0.457 local terms energy: -175.747324 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.296 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -472.365305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979464 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.239 local terms energy: -151.680405 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.597 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -474.028914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.557767 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.266 local terms energy: -156.112585 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -477.729678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968037 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -141.090 Base-Backbone interact. energy: 0.038 local terms energy: -152.148445 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -415.406460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.406460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.852443 (E_RNA) where: Base-Base interactions energy: -274.483 where: short stacking energy: -113.804 Base-Backbone interact. energy: 0.344 local terms energy: -143.712921 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -23.811 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -705.890362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.890362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.318496 (E_RNA) where: Base-Base interactions energy: -504.580 where: short stacking energy: -225.382 Base-Backbone interact. energy: -0.406 local terms energy: -203.332548 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 2.428 (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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -698.676940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.676940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.156574 (E_RNA) where: Base-Base interactions energy: -488.822 where: short stacking energy: -215.018 Base-Backbone interact. energy: -2.147 local terms energy: -208.187488 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -58.119 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -663.721546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.721546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.330205 (E_RNA) where: Base-Base interactions energy: -457.683 where: short stacking energy: -199.354 Base-Backbone interact. energy: -1.670 local terms energy: -204.976688 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -60.799 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -681.017067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.017067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.329557 (E_RNA) where: Base-Base interactions energy: -496.553 where: short stacking energy: -198.198 Base-Backbone interact. energy: 0.948 local terms energy: -187.724465 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -53.469 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -655.851254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.851254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.479964 (E_RNA) where: Base-Base interactions energy: -452.247 where: short stacking energy: -198.293 Base-Backbone interact. energy: -1.921 local terms energy: -202.311479 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -602.961314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781884 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -170.756 Base-Backbone interact. energy: 3.478 local terms energy: -192.149999 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -46.192 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -479.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563208 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -141.919 Base-Backbone interact. energy: 1.993 local terms energy: -163.253763 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -28.147 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -483.030007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150723 (E_RNA) where: Base-Base interactions energy: -320.409 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.771 local terms energy: -162.970726 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -457.526353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.526353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.321033 (E_RNA) where: Base-Base interactions energy: -299.865 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.511 local terms energy: -157.945472 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -25.584 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -458.997785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.084932 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -142.701 Base-Backbone interact. energy: 1.830 local terms energy: -143.575285 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -704.357866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.357866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.707751 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.257 local terms energy: -196.097418 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -706.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.239848 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -221.335 Base-Backbone interact. energy: 0.783 local terms energy: -221.918403 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 1.888 (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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -684.245934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.245934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.116020 (E_RNA) where: Base-Base interactions energy: -485.999 where: short stacking energy: -203.663 Base-Backbone interact. energy: -1.358 local terms energy: -199.759180 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -656.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.388819 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -200.436 Base-Backbone interact. energy: -1.304 local terms energy: -200.455865 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -627.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.364564 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -192.252 Base-Backbone interact. energy: -0.430 local terms energy: -194.748386 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -603.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665809 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.290 local terms energy: -185.726597 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -450.785487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.785487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.491038 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.800 local terms energy: -147.377751 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -26.423 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -472.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412563 (E_RNA) where: Base-Base interactions energy: -316.326 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.181 local terms energy: -156.905901 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -30.064 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -458.075774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.403794 (E_RNA) where: Base-Base interactions energy: -310.060 where: short stacking energy: -132.836 Base-Backbone interact. energy: 0.331 local terms energy: -148.675030 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -436.337844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.337844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.041390 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -127.878 Base-Backbone interact. energy: -1.249 local terms energy: -133.434315 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -25.749 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -702.058030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.058030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.582080 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -208.404 Base-Backbone interact. energy: -0.542 local terms energy: -214.772525 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -60.088 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -699.071673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.598629 (E_RNA) where: Base-Base interactions energy: -489.781 where: short stacking energy: -227.568 Base-Backbone interact. energy: -0.640 local terms energy: -211.178105 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -62.091 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -674.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.374983 (E_RNA) where: Base-Base interactions energy: -482.642 where: short stacking energy: -189.423 Base-Backbone interact. energy: -0.747 local terms energy: -192.985694 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -49.035 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -654.251327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.251327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.477207 (E_RNA) where: Base-Base interactions energy: -456.286 where: short stacking energy: -193.519 Base-Backbone interact. energy: 1.134 local terms energy: -199.324868 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -637.495026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.495026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.726063 (E_RNA) where: Base-Base interactions energy: -454.164 where: short stacking energy: -195.587 Base-Backbone interact. energy: -1.150 local terms energy: -182.411751 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -605.778199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072239 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -171.473 Base-Backbone interact. energy: -1.176 local terms energy: -198.032714 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -497.302342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118847 (E_RNA) where: Base-Base interactions energy: -331.463 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.686 local terms energy: -167.969011 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -466.909525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.909525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317943 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.394 local terms energy: -148.965791 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -448.615576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.615576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.923066 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.497 local terms energy: -143.323393 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -425.168200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.168200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.611603 (E_RNA) where: Base-Base interactions energy: -301.325 where: short stacking energy: -125.924 Base-Backbone interact. energy: -1.178 local terms energy: -127.108143 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -21.977 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -712.411077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529601 (E_RNA) where: Base-Base interactions energy: -495.658 where: short stacking energy: -211.617 Base-Backbone interact. energy: -1.087 local terms energy: -217.784443 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -691.779014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.779014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.534278 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -201.447 Base-Backbone interact. energy: -0.892 local terms energy: -208.559198 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -58.437 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -678.316122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.147837 (E_RNA) where: Base-Base interactions energy: -485.731 where: short stacking energy: -200.633 Base-Backbone interact. energy: -0.577 local terms energy: -193.840585 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.776 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -654.898762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.898762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.317711 (E_RNA) where: Base-Base interactions energy: -457.361 where: short stacking energy: -199.125 Base-Backbone interact. energy: -0.791 local terms energy: -197.166067 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -632.303274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.303274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.440934 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -200.803 Base-Backbone interact. energy: 0.309 local terms energy: -191.871275 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -646.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.725873 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -185.398 Base-Backbone interact. energy: -1.303 local terms energy: -194.443293 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -500.391633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.391633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820448 (E_RNA) where: Base-Base interactions energy: -338.472 where: short stacking energy: -142.052 Base-Backbone interact. energy: 0.213 local terms energy: -163.561481 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -469.707430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010591 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.638 local terms energy: -157.780297 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -470.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721743 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -135.159 Base-Backbone interact. energy: 1.930 local terms energy: -165.874617 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -453.210498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.218845 (E_RNA) where: Base-Base interactions energy: -304.682 where: short stacking energy: -132.966 Base-Backbone interact. energy: 1.243 local terms energy: -150.779698 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -31.348 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -699.964739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.964739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.450869 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -206.222 Base-Backbone interact. energy: -0.781 local terms energy: -208.837101 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 2.486 (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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -700.557351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.557351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.999336 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -206.912 Base-Backbone interact. energy: -0.574 local terms energy: -214.149458 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -680.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.524568 (E_RNA) where: Base-Base interactions energy: -482.799 where: short stacking energy: -196.769 Base-Backbone interact. energy: 2.544 local terms energy: -202.269451 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -56.715 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -676.076163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.076163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.350348 (E_RNA) where: Base-Base interactions energy: -476.008 where: short stacking energy: -210.241 Base-Backbone interact. energy: 1.576 local terms energy: -201.918313 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -58.597 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -618.608505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.608505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.939828 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -190.607 Base-Backbone interact. energy: 0.474 local terms energy: -189.948740 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -628.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.081957 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -183.304 Base-Backbone interact. energy: 1.321 local terms energy: -190.621003 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -501.565934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037489 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.280 local terms energy: -163.170684 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -35.797 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -492.155284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973430 (E_RNA) where: Base-Base interactions energy: -326.755 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.302 local terms energy: -166.916508 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -38.934 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -466.855085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.174482 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.483 local terms energy: -155.348152 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -439.284253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.462447 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.537 local terms energy: -135.548626 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -707.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.869324 (E_RNA) where: Base-Base interactions energy: -501.354 where: short stacking energy: -208.831 Base-Backbone interact. energy: -0.154 local terms energy: -208.361707 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -694.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.588542 (E_RNA) where: Base-Base interactions energy: -485.110 where: short stacking energy: -209.369 Base-Backbone interact. energy: -1.512 local terms energy: -208.966715 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -55.371 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -684.023165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.023165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.366296 (E_RNA) where: Base-Base interactions energy: -462.481 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.338 local terms energy: -221.546439 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -673.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.420006 (E_RNA) where: Base-Base interactions energy: -487.843 where: short stacking energy: -188.323 Base-Backbone interact. energy: -1.194 local terms energy: -187.382732 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. 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: -645.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.258008 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.939 local terms energy: -205.839562 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -59.097 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -605.856345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293614 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -177.071 Base-Backbone interact. energy: 1.022 local terms energy: -194.243145 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -514.192686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811328 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.083 local terms energy: -166.536429 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 4.619 (S_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: 444 Temperature: 1.250000 Total energy: -470.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.609202 (E_RNA) where: Base-Base interactions energy: -315.966 where: short stacking energy: -130.494 Base-Backbone interact. energy: 1.005 local terms energy: -157.648246 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -24.878 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -440.371214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.371214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.137852 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.366 local terms energy: -141.836855 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -20.073 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -466.036309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657660 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.323 local terms energy: -156.057172 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -33.628 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -704.108880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.108880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.632349 (E_RNA) where: Base-Base interactions energy: -482.930 where: short stacking energy: -203.496 Base-Backbone interact. energy: 0.009 local terms energy: -223.711780 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -710.750986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.750986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.922446 (E_RNA) where: Base-Base interactions energy: -480.499 where: short stacking energy: -215.519 Base-Backbone interact. energy: -1.722 local terms energy: -228.700999 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -672.733233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.733233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.876220 (E_RNA) where: Base-Base interactions energy: -474.518 where: short stacking energy: -200.954 Base-Backbone interact. energy: -0.953 local terms energy: -198.405803 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -59.697 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -666.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.706766 (E_RNA) where: Base-Base interactions energy: -482.794 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.695 local terms energy: -184.217761 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -636.732403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.732403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.479096 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -189.527 Base-Backbone interact. energy: -1.066 local terms energy: -205.591918 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -58.543 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -609.668480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356152 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -173.914 Base-Backbone interact. energy: -1.556 local terms energy: -197.179855 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -489.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869089 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.433 local terms energy: -168.773082 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 2.255 (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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -470.631277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.234795 (E_RNA) where: Base-Base interactions energy: -325.133 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.920 local terms energy: -145.181002 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -455.399921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.399921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844270 (E_RNA) where: Base-Base interactions energy: -311.640 where: short stacking energy: -143.339 Base-Backbone interact. energy: 1.476 local terms energy: -145.680929 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -426.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.364607 (E_RNA) where: Base-Base interactions energy: -288.237 where: short stacking energy: -133.871 Base-Backbone interact. energy: 3.312 local terms energy: -142.439198 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -17.031 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -720.475237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.475237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.147065 (E_RNA) where: Base-Base interactions energy: -503.262 where: short stacking energy: -219.546 Base-Backbone interact. energy: -0.460 local terms energy: -218.424851 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -64.943 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -711.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.578306 (E_RNA) where: Base-Base interactions energy: -482.916 where: short stacking energy: -206.567 Base-Backbone interact. energy: -0.427 local terms energy: -228.235974 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -683.527495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.527495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.615008 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -202.015 Base-Backbone interact. energy: -0.199 local terms energy: -205.267458 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -58.809 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -674.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.860931 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -191.562 Base-Backbone interact. energy: -0.201 local terms energy: -186.723275 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -49.917 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -620.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.307690 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -187.514 Base-Backbone interact. energy: 3.286 local terms energy: -192.729987 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.652 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -625.159253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.159253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736879 (E_RNA) where: Base-Base interactions energy: -456.619 where: short stacking energy: -189.844 Base-Backbone interact. energy: -1.543 local terms energy: -167.575299 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -485.743098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134854 (E_RNA) where: Base-Base interactions energy: -320.916 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.881 local terms energy: -166.337428 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -33.409 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -469.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.217284 (E_RNA) where: Base-Base interactions energy: -314.621 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.692 local terms energy: -156.288962 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -466.597551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248856 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -132.427 Base-Backbone interact. energy: -1.321 local terms energy: -145.253259 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -27.196 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -439.444749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.803851 (E_RNA) where: Base-Base interactions energy: -295.438 where: short stacking energy: -125.262 Base-Backbone interact. energy: 1.149 local terms energy: -145.514804 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -33.348 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -701.166085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.166085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.266040 (E_RNA) where: Base-Base interactions energy: -486.239 where: short stacking energy: -213.201 Base-Backbone interact. energy: -1.288 local terms energy: -215.739382 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 2.100 (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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -688.520045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.520045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.658160 (E_RNA) where: Base-Base interactions energy: -494.472 where: short stacking energy: -219.932 Base-Backbone interact. energy: -1.285 local terms energy: -192.901046 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -668.262245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.262245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.890406 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -190.519 Base-Backbone interact. energy: -0.674 local terms energy: -196.504098 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -54.463 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -669.436911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.436911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.408426 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -195.479 Base-Backbone interact. energy: 2.427 local terms energy: -199.280021 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 2.972 (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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -639.071359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.071359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.620129 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -193.785 Base-Backbone interact. energy: -0.167 local terms energy: -194.076631 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 2.549 (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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -610.014911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317847 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.962 local terms energy: -196.677601 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -489.117257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274067 (E_RNA) where: Base-Base interactions energy: -326.465 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.196 local terms energy: -165.612892 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -28.949 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -496.767639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.767639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.124945 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.481 local terms energy: -157.655445 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -437.332153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.332153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034996 (E_RNA) where: Base-Base interactions energy: -286.368 where: short stacking energy: -117.966 Base-Backbone interact. energy: -1.250 local terms energy: -150.416376 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -442.796370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.268507 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -122.804 Base-Backbone interact. energy: -1.185 local terms energy: -150.196029 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -718.625583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.625583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.805424 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -212.438 Base-Backbone interact. energy: -0.968 local terms energy: -224.608785 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -678.020773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.020773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.325586 (E_RNA) where: Base-Base interactions energy: -470.367 where: short stacking energy: -198.113 Base-Backbone interact. energy: 0.140 local terms energy: -208.098649 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -679.644856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.644856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.410978 (E_RNA) where: Base-Base interactions energy: -485.287 where: short stacking energy: -208.485 Base-Backbone interact. energy: -1.207 local terms energy: -194.917299 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -52.918 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: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -669.116257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.116257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.147767 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -201.171 Base-Backbone interact. energy: 0.886 local terms energy: -190.038261 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -634.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.227771 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.748 local terms energy: -194.603523 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -51.264 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -623.565723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.565723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.260604 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.686 local terms energy: -193.616804 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -511.492387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.492387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693020 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.517 local terms energy: -182.364343 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -479.010495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.010495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.715726 (E_RNA) where: Base-Base interactions energy: -317.944 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.272 local terms energy: -163.499416 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -35.338 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -434.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111508 (E_RNA) where: Base-Base interactions energy: -299.683 where: short stacking energy: -123.029 Base-Backbone interact. energy: 1.479 local terms energy: -136.907498 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -438.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.137896 (E_RNA) where: Base-Base interactions energy: -297.053 where: short stacking energy: -118.392 Base-Backbone interact. energy: 1.387 local terms energy: -143.471864 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -708.112408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.112408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.226331 (E_RNA) where: Base-Base interactions energy: -486.118 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.511 local terms energy: -223.597142 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -701.356179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.356179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.420627 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -217.304 Base-Backbone interact. energy: 1.026 local terms energy: -209.829094 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -685.146477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.146477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.857726 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -199.033 Base-Backbone interact. energy: -1.099 local terms energy: -200.645157 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 2.711 (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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -634.000173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.000173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.324471 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -185.938 Base-Backbone interact. energy: 0.113 local terms energy: -190.784683 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -613.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194459 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -184.998 Base-Backbone interact. energy: -0.281 local terms energy: -197.876939 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.022 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -605.093119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497283 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.763 local terms energy: -192.498259 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.219 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -502.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035097 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -155.242 Base-Backbone interact. energy: 0.699 local terms energy: -174.994849 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -49.883 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -457.994932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.994932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.257887 (E_RNA) where: Base-Base interactions energy: -287.918 where: short stacking energy: -121.921 Base-Backbone interact. energy: -1.239 local terms energy: -169.100379 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -448.254345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.254345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.054720 (E_RNA) where: Base-Base interactions energy: -301.202 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.366 local terms energy: -148.486754 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -30.712 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -444.998932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.998932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.283597 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.374 local terms energy: -141.916959 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -22.841 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -698.521530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.844378 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -220.660 Base-Backbone interact. energy: -0.303 local terms energy: -217.103472 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -701.139159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.035580 (E_RNA) where: Base-Base interactions energy: -492.771 where: short stacking energy: -217.042 Base-Backbone interact. energy: -0.261 local terms energy: -210.003737 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -672.624374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.624374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.976298 (E_RNA) where: Base-Base interactions energy: -484.448 where: short stacking energy: -190.078 Base-Backbone interact. energy: -2.100 local terms energy: -188.428127 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -53.785 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -637.669924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.669924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.834614 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.518 local terms energy: -196.147557 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -653.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.588368 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -193.817 Base-Backbone interact. energy: -1.233 local terms energy: -204.196893 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -614.310698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.310698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784225 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -184.499 Base-Backbone interact. energy: 1.091 local terms energy: -186.705172 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 2.474 (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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -499.088604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.088604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327646 (E_RNA) where: Base-Base interactions energy: -346.650 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.194 local terms energy: -152.483408 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -475.056467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913363 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.234 local terms energy: -153.518265 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -432.968385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717024 (E_RNA) where: Base-Base interactions energy: -290.701 where: short stacking energy: -115.017 Base-Backbone interact. energy: -1.422 local terms energy: -142.594725 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -22.643 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -432.149515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.362824 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.404 local terms energy: -150.028237 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -702.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.616558 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -218.508 Base-Backbone interact. energy: -0.204 local terms energy: -223.367291 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -703.051914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.051914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.291915 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -214.100 Base-Backbone interact. energy: -0.091 local terms energy: -206.101951 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -689.653738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.653738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.077692 (E_RNA) where: Base-Base interactions energy: -481.390 where: short stacking energy: -196.834 Base-Backbone interact. energy: 1.389 local terms energy: -212.076178 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -666.034867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.034867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.567533 (E_RNA) where: Base-Base interactions energy: -461.351 where: short stacking energy: -197.940 Base-Backbone interact. energy: 3.626 local terms energy: -209.842417 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 1.533 (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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -628.418551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.418551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.735092 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -190.491 Base-Backbone interact. energy: -0.824 local terms energy: -186.872252 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -627.408242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.408242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.327990 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -182.804 Base-Backbone interact. energy: -1.640 local terms energy: -193.204520 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -55.790 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -486.297366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961910 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -139.539 Base-Backbone interact. energy: 0.808 local terms energy: -158.834753 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -38.647 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: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -484.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971457 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -165.838 Base-Backbone interact. energy: 0.190 local terms energy: -156.922607 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -445.748713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910820 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -101.901 Base-Backbone interact. energy: 3.839 local terms energy: -156.911177 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -431.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.449238 (E_RNA) where: Base-Base interactions energy: -281.232 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.260 local terms energy: -150.956913 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -26.194 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: 452 Temperature: 0.900000 Total energy: -708.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794593 (E_RNA) where: Base-Base interactions energy: -488.734 where: short stacking energy: -217.978 Base-Backbone interact. energy: -0.476 local terms energy: -221.584517 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -685.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.365682 (E_RNA) where: Base-Base interactions energy: -486.503 where: short stacking energy: -212.317 Base-Backbone interact. energy: -0.266 local terms energy: -198.596827 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -676.528258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.528258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.446039 (E_RNA) where: Base-Base interactions energy: -471.101 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.384 local terms energy: -206.960296 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -654.589350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.589350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.816036 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -187.125 Base-Backbone interact. energy: 0.634 local terms energy: -187.762130 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.841 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -631.334592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.334592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375778 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.644 local terms energy: -188.231330 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -54.812 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -595.192391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723333 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.096 local terms energy: -183.274888 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -52.307 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -490.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889425 (E_RNA) where: Base-Base interactions energy: -341.925 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.292 local terms energy: -150.672271 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 2.871 (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: 452 Temperature: 1.250000 Total energy: -473.098323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.098323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.987106 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -134.473 Base-Backbone interact. energy: -1.678 local terms energy: -150.789291 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -29.288 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -480.079358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313298 (E_RNA) where: Base-Base interactions energy: -327.194 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.570 local terms energy: -153.549503 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -34.562 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -432.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.983300 (E_RNA) where: Base-Base interactions energy: -287.725 where: short stacking energy: -130.534 Base-Backbone interact. energy: 0.111 local terms energy: -146.368928 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -25.491 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -704.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.845807 (E_RNA) where: Base-Base interactions energy: -499.645 where: short stacking energy: -219.240 Base-Backbone interact. energy: 0.193 local terms energy: -207.393584 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 1.961 (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: 453 Temperature: 0.950000 Total energy: -695.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.057286 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -216.936 Base-Backbone interact. energy: 2.240 local terms energy: -202.896753 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -66.575 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -663.950956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.950956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.811075 (E_RNA) where: Base-Base interactions energy: -469.088 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.978 local terms energy: -194.745133 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -57.579 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -660.708967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.708967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.395824 (E_RNA) where: Base-Base interactions energy: -480.004 where: short stacking energy: -189.676 Base-Backbone interact. energy: -0.280 local terms energy: -183.111082 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -611.919175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.936178 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -170.333 Base-Backbone interact. energy: -2.812 local terms energy: -186.559684 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -599.782617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263614 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.632 local terms energy: -185.335424 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -505.299592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072722 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -153.054 Base-Backbone interact. energy: -1.246 local terms energy: -157.235929 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -478.249503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642488 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.701 local terms energy: -143.106867 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -518.667637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429313 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.898 local terms energy: -161.324678 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -39.974 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -461.588720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112404 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -135.063 Base-Backbone interact. energy: -1.114 local terms energy: -145.581711 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.430 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -712.249168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.249168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.300749 (E_RNA) where: Base-Base interactions energy: -498.876 where: short stacking energy: -220.786 Base-Backbone interact. energy: 2.452 local terms energy: -217.876853 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -58.019 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -689.777102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.777102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.565722 (E_RNA) where: Base-Base interactions energy: -479.650 where: short stacking energy: -205.417 Base-Backbone interact. energy: -0.747 local terms energy: -212.169287 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 2.789 (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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -677.083044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.083044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.201512 (E_RNA) where: Base-Base interactions energy: -486.227 where: short stacking energy: -189.181 Base-Backbone interact. energy: -0.558 local terms energy: -192.416864 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -49.517 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -643.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.784524 (E_RNA) where: Base-Base interactions energy: -456.323 where: short stacking energy: -197.261 Base-Backbone interact. energy: -0.118 local terms energy: -187.343305 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -634.574517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.163587 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -202.431 Base-Backbone interact. energy: -0.488 local terms energy: -195.161474 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -55.490 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -597.448509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051646 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -187.558 Base-Backbone interact. energy: 1.175 local terms energy: -192.338868 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -50.752 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -499.940892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756575 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -162.253 Base-Backbone interact. energy: -1.342 local terms energy: -163.968972 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.011 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -473.526805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.526805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079071 (E_RNA) where: Base-Base interactions energy: -314.481 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.560 local terms energy: -159.038705 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -494.824419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575750 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.107 local terms energy: -166.724550 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -32.964 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -424.430651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.430651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.541958 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -115.662 Base-Backbone interact. energy: -0.552 local terms energy: -143.860596 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -704.160714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.618043 (E_RNA) where: Base-Base interactions energy: -494.536 where: short stacking energy: -223.675 Base-Backbone interact. energy: -0.533 local terms energy: -211.549681 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -680.013460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.838940 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -199.650 Base-Backbone interact. energy: 0.156 local terms energy: -202.540541 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -62.478 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -681.854676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.854676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.228650 (E_RNA) where: Base-Base interactions energy: -484.486 where: short stacking energy: -193.472 Base-Backbone interact. energy: -1.041 local terms energy: -198.701495 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -56.427 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -649.509768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.651657 (E_RNA) where: Base-Base interactions energy: -469.209 where: short stacking energy: -197.732 Base-Backbone interact. energy: -0.416 local terms energy: -180.026227 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -665.212826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.212826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796909 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.070 local terms energy: -223.273915 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -61.830 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -603.623257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426365 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -189.802 Base-Backbone interact. energy: 2.986 local terms energy: -184.063210 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.224 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -499.552449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.552449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358571 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.751 local terms energy: -172.036577 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.971 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -494.618116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.083432 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -143.021 Base-Backbone interact. energy: 2.543 local terms energy: -167.611873 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -478.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270325 (E_RNA) where: Base-Base interactions energy: -318.028 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.318 local terms energy: -160.924691 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -459.810589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078480 (E_RNA) where: Base-Base interactions energy: -315.197 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.872 local terms energy: -144.009425 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -717.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.671107 (E_RNA) where: Base-Base interactions energy: -502.011 where: short stacking energy: -205.269 Base-Backbone interact. energy: -0.231 local terms energy: -217.428751 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -57.058 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -703.386461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.386461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.852177 (E_RNA) where: Base-Base interactions energy: -493.143 where: short stacking energy: -203.268 Base-Backbone interact. energy: -1.252 local terms energy: -211.458074 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -56.776 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -697.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237472 (E_RNA) where: Base-Base interactions energy: -499.568 where: short stacking energy: -210.224 Base-Backbone interact. energy: -1.970 local terms energy: -197.699820 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -655.677916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.677916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.237201 (E_RNA) where: Base-Base interactions energy: -455.579 where: short stacking energy: -201.795 Base-Backbone interact. energy: -0.703 local terms energy: -199.955597 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -650.289709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.289709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.007506 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -205.775 Base-Backbone interact. energy: -1.137 local terms energy: -192.389613 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -602.800192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945813 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.424 local terms energy: -181.153886 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -52.751 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -511.314112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.711105 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -145.876 Base-Backbone interact. energy: -1.022 local terms energy: -173.393618 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -500.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.213828 (E_RNA) where: Base-Base interactions energy: -348.684 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.131 local terms energy: -151.398639 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -480.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.964735 (E_RNA) where: Base-Base interactions energy: -339.524 where: short stacking energy: -136.356 Base-Backbone interact. energy: -1.164 local terms energy: -140.277430 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -32.046 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -427.881406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.881406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200628 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.532 local terms energy: -138.200818 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -721.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.960133 (E_RNA) where: Base-Base interactions energy: -522.289 where: short stacking energy: -221.726 Base-Backbone interact. energy: -0.224 local terms energy: -201.446750 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -694.810472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.810472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.091918 (E_RNA) where: Base-Base interactions energy: -501.713 where: short stacking energy: -199.451 Base-Backbone interact. energy: -0.471 local terms energy: -194.907265 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 2.281 (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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -690.175199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.175199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.201954 (E_RNA) where: Base-Base interactions energy: -480.219 where: short stacking energy: -212.334 Base-Backbone interact. energy: -1.034 local terms energy: -210.949068 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -663.884015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.884015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.033107 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -195.296 Base-Backbone interact. energy: -0.425 local terms energy: -195.616420 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -631.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.244514 (E_RNA) where: Base-Base interactions energy: -448.734 where: short stacking energy: -201.002 Base-Backbone interact. energy: -0.744 local terms energy: -183.766857 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 2.027 (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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -599.751538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.751538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471747 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.722 local terms energy: -179.766380 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -483.647793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.485481 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.385 local terms energy: -155.598652 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -36.344 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -452.510769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.510769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830565 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.108 local terms energy: -139.239552 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 2.320 (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: 457 Temperature: 1.300000 Total energy: -447.172191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.172191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.631853 (E_RNA) where: Base-Base interactions energy: -305.122 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.560 local terms energy: -141.949327 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -434.411279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.411279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476395 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -130.533 Base-Backbone interact. energy: -1.275 local terms energy: -157.313887 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -33.502 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -697.316359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.538404 (E_RNA) where: Base-Base interactions energy: -493.130 where: short stacking energy: -197.064 Base-Backbone interact. energy: -1.259 local terms energy: -205.149181 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -52.102 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -698.658123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.658123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.273384 (E_RNA) where: Base-Base interactions energy: -502.934 where: short stacking energy: -211.000 Base-Backbone interact. energy: -1.049 local terms energy: -197.289773 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 2.615 (S_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: 458 Temperature: 1.000000 Total energy: -682.352262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.352262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.177983 (E_RNA) where: Base-Base interactions energy: -487.631 where: short stacking energy: -210.399 Base-Backbone interact. energy: 0.204 local terms energy: -196.750730 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -58.167 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -662.331335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.331335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.756769 (E_RNA) where: Base-Base interactions energy: -460.674 where: short stacking energy: -200.474 Base-Backbone interact. energy: -0.485 local terms energy: -201.597767 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -57.311 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -658.079658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.079658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.944487 (E_RNA) where: Base-Base interactions energy: -458.067 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.081 local terms energy: -201.796429 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 1.865 (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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -625.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.604141 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -179.460 Base-Backbone interact. energy: -0.240 local terms energy: -185.870803 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -485.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274874 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.237 local terms energy: -151.845746 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -468.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.413392 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -138.026 Base-Backbone interact. energy: -1.006 local terms energy: -145.749557 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -459.509892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.509892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.325393 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.838 local terms energy: -150.551288 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -449.076519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.076519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.504464 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -123.593 Base-Backbone interact. energy: 0.417 local terms energy: -145.841964 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -725.438196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.438196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.792269 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.488 local terms energy: -215.599549 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -55.697 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -681.517845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.517845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.268559 (E_RNA) where: Base-Base interactions energy: -477.441 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.950 local terms energy: -205.876764 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -687.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.133444 (E_RNA) where: Base-Base interactions energy: -487.997 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.605 local terms energy: -201.530807 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -58.944 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -671.328313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.328313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.667962 (E_RNA) where: Base-Base interactions energy: -478.236 where: short stacking energy: -206.724 Base-Backbone interact. energy: -1.452 local terms energy: -191.980064 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -637.643523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.643523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.128298 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.372 local terms energy: -194.313584 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -57.021 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -623.150004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.150004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682894 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -198.042 Base-Backbone interact. energy: 0.756 local terms energy: -183.482787 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -528.387576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536845 (E_RNA) where: Base-Base interactions energy: -361.894 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.508 local terms energy: -166.133934 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -474.843998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.166529 (E_RNA) where: Base-Base interactions energy: -320.192 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.289 local terms energy: -154.685028 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -474.301079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.301079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.185319 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -145.054 Base-Backbone interact. energy: 0.388 local terms energy: -151.411518 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -30.675 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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -427.155608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.155608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.596973 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -105.505 Base-Backbone interact. energy: 2.508 local terms energy: -154.988193 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -704.063009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.063009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776356 (E_RNA) where: Base-Base interactions energy: -485.996 where: short stacking energy: -216.042 Base-Backbone interact. energy: -0.924 local terms energy: -219.856358 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -698.354859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.354859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.014343 (E_RNA) where: Base-Base interactions energy: -496.761 where: short stacking energy: -205.122 Base-Backbone interact. energy: -1.759 local terms energy: -202.494755 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -674.326551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.326551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.477640 (E_RNA) where: Base-Base interactions energy: -474.816 where: short stacking energy: -212.197 Base-Backbone interact. energy: 0.664 local terms energy: -200.325372 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -665.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.094794 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -200.944 Base-Backbone interact. energy: -0.027 local terms energy: -190.726915 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -625.012873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.012873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.273320 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -184.085 Base-Backbone interact. energy: -1.451 local terms energy: -194.423577 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -609.023336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621217 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -192.375 Base-Backbone interact. energy: -0.156 local terms energy: -174.557894 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -58.418 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -509.476065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.162340 (E_RNA) where: Base-Base interactions energy: -343.892 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.509 local terms energy: -166.760921 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -35.746 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -469.268264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996163 (E_RNA) where: Base-Base interactions energy: -310.417 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.695 local terms energy: -158.884247 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -468.002929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.621162 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.483 local terms energy: -150.515321 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -433.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.617031 (E_RNA) where: Base-Base interactions energy: -294.992 where: short stacking energy: -124.945 Base-Backbone interact. energy: 0.472 local terms energy: -139.096833 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -706.786834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.786834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.587992 (E_RNA) where: Base-Base interactions energy: -485.938 where: short stacking energy: -222.842 Base-Backbone interact. energy: -0.449 local terms energy: -222.200834 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -60.751 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -687.792205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.792205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.899353 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -203.893 Base-Backbone interact. energy: -0.298 local terms energy: -197.064101 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -685.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.189864 (E_RNA) where: Base-Base interactions energy: -487.317 where: short stacking energy: -198.047 Base-Backbone interact. energy: -1.419 local terms energy: -198.454387 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -59.212 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -668.286135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.286135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.816975 (E_RNA) where: Base-Base interactions energy: -470.374 where: short stacking energy: -212.964 Base-Backbone interact. energy: -0.028 local terms energy: -199.414634 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -58.424 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -603.385793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841915 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -177.836 Base-Backbone interact. energy: -1.520 local terms energy: -181.033169 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -616.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.925624 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -188.548 Base-Backbone interact. energy: -0.262 local terms energy: -190.756391 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -54.034 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -494.304706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607582 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.764 local terms energy: -164.160085 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -37.214 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -460.823341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478383 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -130.497 Base-Backbone interact. energy: 1.277 local terms energy: -141.765195 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -512.761727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.118830 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.227 local terms energy: -156.275569 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -33.714 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -419.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.839626 (E_RNA) where: Base-Base interactions energy: -280.238 where: short stacking energy: -119.433 Base-Backbone interact. energy: 0.013 local terms energy: -139.614618 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -701.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.430858 (E_RNA) where: Base-Base interactions energy: -487.174 where: short stacking energy: -209.774 Base-Backbone interact. energy: -0.489 local terms energy: -213.767669 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -681.734880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.734880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.234392 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -202.685 Base-Backbone interact. energy: 1.492 local terms energy: -209.389114 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -57.828 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -693.805065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.805065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.133849 (E_RNA) where: Base-Base interactions energy: -481.499 where: short stacking energy: -206.874 Base-Backbone interact. energy: 0.171 local terms energy: -214.805181 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 2.329 (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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -657.213829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.213829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.232729 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -190.324 Base-Backbone interact. energy: -1.165 local terms energy: -202.264224 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -57.947 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -629.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.404742 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -194.773 Base-Backbone interact. energy: -0.647 local terms energy: -192.097565 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 2.343 (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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -647.275896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.275896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.069656 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -199.808 Base-Backbone interact. energy: -2.135 local terms energy: -202.423083 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 1.794 (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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -512.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356737 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.112 local terms energy: -160.265300 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -463.948255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.948255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.759834 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -134.378 Base-Backbone interact. energy: -1.269 local terms energy: -152.577610 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -36.602 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -476.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364989 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.259 local terms energy: -149.506968 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -22.680 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -452.106266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.106266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.095522 (E_RNA) where: Base-Base interactions energy: -304.907 where: short stacking energy: -130.685 Base-Backbone interact. energy: 0.135 local terms energy: -148.324028 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -26.609 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -697.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.376720 (E_RNA) where: Base-Base interactions energy: -480.681 where: short stacking energy: -207.218 Base-Backbone interact. energy: -0.453 local terms energy: -216.242995 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -691.622316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.622316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.060051 (E_RNA) where: Base-Base interactions energy: -469.701 where: short stacking energy: -216.730 Base-Backbone interact. energy: -1.192 local terms energy: -223.167571 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -58.080 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -662.114102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.114102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.179012 (E_RNA) where: Base-Base interactions energy: -460.530 where: short stacking energy: -193.951 Base-Backbone interact. energy: -0.181 local terms energy: -203.468596 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.657 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -658.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.346433 (E_RNA) where: Base-Base interactions energy: -467.285 where: short stacking energy: -201.380 Base-Backbone interact. energy: -1.169 local terms energy: -191.891540 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 2.292 (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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -653.884162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.884162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.725066 (E_RNA) where: Base-Base interactions energy: -457.847 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.412 local terms energy: -198.466413 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 2.841 (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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -665.348632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.186629 (E_RNA) where: Base-Base interactions energy: -480.495 where: short stacking energy: -205.884 Base-Backbone interact. energy: 1.312 local terms energy: -188.003298 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -59.675 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -496.731719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.499206 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.153 local terms energy: -176.364980 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -43.112 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -442.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711903 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -121.836 Base-Backbone interact. energy: 0.577 local terms energy: -136.279944 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -21.446 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -457.841596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602873 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.959 local terms energy: -142.106108 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 2.761 (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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -436.013297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.013297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.378548 (E_RNA) where: Base-Base interactions energy: -296.561 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.488 local terms energy: -140.328897 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -29.482 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -714.611874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.611874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.817427 (E_RNA) where: Base-Base interactions energy: -500.004 where: short stacking energy: -214.524 Base-Backbone interact. energy: 1.538 local terms energy: -219.351886 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -678.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.257461 (E_RNA) where: Base-Base interactions energy: -470.208 where: short stacking energy: -209.584 Base-Backbone interact. energy: -0.741 local terms energy: -208.308233 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -59.772 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -671.801737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.801737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.124370 (E_RNA) where: Base-Base interactions energy: -467.787 where: short stacking energy: -201.400 Base-Backbone interact. energy: -1.172 local terms energy: -204.165798 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -59.034 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -654.387884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.387884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.988167 (E_RNA) where: Base-Base interactions energy: -468.837 where: short stacking energy: -197.792 Base-Backbone interact. energy: -0.302 local terms energy: -187.848507 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -659.513112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.513112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.241282 (E_RNA) where: Base-Base interactions energy: -464.176 where: short stacking energy: -186.612 Base-Backbone interact. energy: -0.868 local terms energy: -195.198024 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -630.322879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.322879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756661 (E_RNA) where: Base-Base interactions energy: -454.217 where: short stacking energy: -178.342 Base-Backbone interact. energy: -1.468 local terms energy: -178.070968 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -497.770417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373652 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -138.515 Base-Backbone interact. energy: -1.905 local terms energy: -170.571983 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -32.454 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -480.659690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.191761 (E_RNA) where: Base-Base interactions energy: -308.804 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.191 local terms energy: -172.196408 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -446.784525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.704290 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -122.514 Base-Backbone interact. energy: 2.855 local terms energy: -143.524331 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -27.924 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -442.189757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.189757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.513343 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.578 local terms energy: -156.057767 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -27.667 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -713.169126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.169126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.070264 (E_RNA) where: Base-Base interactions energy: -493.767 where: short stacking energy: -215.587 Base-Backbone interact. energy: -0.410 local terms energy: -221.893773 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -695.955728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.955728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.853466 (E_RNA) where: Base-Base interactions energy: -484.199 where: short stacking energy: -205.434 Base-Backbone interact. energy: -1.194 local terms energy: -212.461035 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -63.619 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: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -683.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.341867 (E_RNA) where: Base-Base interactions energy: -466.279 where: short stacking energy: -207.883 Base-Backbone interact. energy: -1.556 local terms energy: -216.507459 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -663.414626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.414626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.058693 (E_RNA) where: Base-Base interactions energy: -474.125 where: short stacking energy: -196.313 Base-Backbone interact. energy: -0.988 local terms energy: -188.944797 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -50.887 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: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -646.713179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.713179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.723839 (E_RNA) where: Base-Base interactions energy: -452.504 where: short stacking energy: -188.073 Base-Backbone interact. energy: -1.875 local terms energy: -194.344633 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -52.927 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -631.212999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.212999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.458520 (E_RNA) where: Base-Base interactions energy: -453.775 where: short stacking energy: -179.531 Base-Backbone interact. energy: -0.091 local terms energy: -179.592348 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 2.246 (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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -509.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.693998 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -145.348 Base-Backbone interact. energy: 3.187 local terms energy: -166.403985 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -471.431027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.431027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.975831 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -152.813 Base-Backbone interact. energy: 0.238 local terms energy: -154.621485 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -495.048147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.048147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.564319 (E_RNA) where: Base-Base interactions energy: -325.023 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.329 local terms energy: -170.870430 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -444.654724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743425 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.190 local terms energy: -142.126049 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -699.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.505503 (E_RNA) where: Base-Base interactions energy: -503.949 where: short stacking energy: -221.631 Base-Backbone interact. energy: 0.173 local terms energy: -197.729740 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -685.793178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.793178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.357447 (E_RNA) where: Base-Base interactions energy: -474.378 where: short stacking energy: -207.781 Base-Backbone interact. energy: 1.462 local terms energy: -214.442123 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -678.442704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.442704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.525965 (E_RNA) where: Base-Base interactions energy: -482.822 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.146 local terms energy: -195.558159 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -640.559205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.559205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.916278 (E_RNA) where: Base-Base interactions energy: -466.916 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.484 local terms energy: -173.516759 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -652.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.167855 (E_RNA) where: Base-Base interactions energy: -462.260 where: short stacking energy: -182.721 Base-Backbone interact. energy: 0.696 local terms energy: -192.603931 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -632.234913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.234913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.928054 (E_RNA) where: Base-Base interactions energy: -459.821 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.163 local terms energy: -173.944519 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.949 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -483.521080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.521080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.459909 (E_RNA) where: Base-Base interactions energy: -327.383 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.872 local terms energy: -156.205887 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -26.741 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -477.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626503 (E_RNA) where: Base-Base interactions energy: -331.240 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.166 local terms energy: -148.220582 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -461.775376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.775376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.815427 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -136.727 Base-Backbone interact. energy: 2.057 local terms energy: -156.691655 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -30.634 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -453.611687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.611687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521442 (E_RNA) where: Base-Base interactions energy: -313.049 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.347 local terms energy: -142.125687 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -27.518 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -700.204851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.204851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.575229 (E_RNA) where: Base-Base interactions energy: -489.575 where: short stacking energy: -213.324 Base-Backbone interact. energy: -0.734 local terms energy: -213.266437 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 3.370 (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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -695.589028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.589028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.558836 (E_RNA) where: Base-Base interactions energy: -486.798 where: short stacking energy: -204.796 Base-Backbone interact. energy: -0.236 local terms energy: -210.524507 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -669.120924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.120924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465042 (E_RNA) where: Base-Base interactions energy: -467.494 where: short stacking energy: -200.423 Base-Backbone interact. energy: -0.937 local terms energy: -201.034346 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -63.640 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -665.649436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.649436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.306257 (E_RNA) where: Base-Base interactions energy: -480.871 where: short stacking energy: -201.001 Base-Backbone interact. energy: -0.244 local terms energy: -187.191562 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -58.606 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -648.235215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.235215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.704026 (E_RNA) where: Base-Base interactions energy: -466.609 where: short stacking energy: -206.492 Base-Backbone interact. energy: 2.656 local terms energy: -184.751183 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -642.976027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.151456 (E_RNA) where: Base-Base interactions energy: -447.601 where: short stacking energy: -190.871 Base-Backbone interact. energy: -1.326 local terms energy: -196.224128 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -489.900884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545239 (E_RNA) where: Base-Base interactions energy: -338.202 where: short stacking energy: -148.464 Base-Backbone interact. energy: 3.323 local terms energy: -155.666360 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -31.372 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -485.822401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.442864 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -142.889 Base-Backbone interact. energy: -1.175 local terms energy: -158.092694 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -452.951326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.148887 (E_RNA) where: Base-Base interactions energy: -291.744 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.358 local terms energy: -162.046283 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -30.128 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -446.402337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.402337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.502216 (E_RNA) where: Base-Base interactions energy: -292.983 where: short stacking energy: -131.311 Base-Backbone interact. energy: 0.200 local terms energy: -155.718866 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -694.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.185893 (E_RNA) where: Base-Base interactions energy: -486.488 where: short stacking energy: -218.247 Base-Backbone interact. energy: -0.148 local terms energy: -210.549636 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -63.385 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -702.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.853780 (E_RNA) where: Base-Base interactions energy: -495.459 where: short stacking energy: -221.273 Base-Backbone interact. energy: -1.100 local terms energy: -208.294851 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 2.809 (S_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: 468 Temperature: 1.000000 Total energy: -677.085752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.085752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.192194 (E_RNA) where: Base-Base interactions energy: -481.573 where: short stacking energy: -201.913 Base-Backbone interact. energy: -2.816 local terms energy: -192.803916 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -665.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.623210 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -197.496 Base-Backbone interact. energy: -0.726 local terms energy: -187.808883 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -54.937 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -636.147489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.147489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350140 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -180.232 Base-Backbone interact. energy: 1.745 local terms energy: -211.812513 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -57.219 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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -650.183240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.183240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.465276 (E_RNA) where: Base-Base interactions energy: -457.407 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.425 local terms energy: -192.634110 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -500.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.698995 (E_RNA) where: Base-Base interactions energy: -315.883 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.596 local terms energy: -185.219575 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -34.980 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -491.662740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979287 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -164.188 Base-Backbone interact. energy: 5.885 local terms energy: -149.097320 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -478.918918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900374 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.532 local terms energy: -163.530375 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -33.257 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -464.489884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.489884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.221584 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.716 local terms energy: -146.818267 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -31.344 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -702.762357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.762357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.656951 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.494 local terms energy: -210.933790 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -59.562 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -694.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.295126 (E_RNA) where: Base-Base interactions energy: -480.183 where: short stacking energy: -205.079 Base-Backbone interact. energy: 0.468 local terms energy: -214.580596 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -58.934 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: 469 Temperature: 1.000000 Total energy: -690.002750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.810460 (E_RNA) where: Base-Base interactions energy: -482.003 where: short stacking energy: -206.914 Base-Backbone interact. energy: -0.494 local terms energy: -209.313669 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -665.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.138810 (E_RNA) where: Base-Base interactions energy: -456.364 where: short stacking energy: -186.551 Base-Backbone interact. energy: 0.239 local terms energy: -212.014055 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -53.569 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -642.177269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.177269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.906391 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -199.283 Base-Backbone interact. energy: 0.367 local terms energy: -189.430289 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -54.842 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -636.677400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.455037 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.500 local terms energy: -192.588565 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -54.178 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -521.529219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.656249 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -163.670 Base-Backbone interact. energy: 1.120 local terms energy: -159.142384 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -38.847 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -474.953280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830763 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.287 local terms energy: -171.314604 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -34.001 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -478.628425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048178 (E_RNA) where: Base-Base interactions energy: -319.413 where: short stacking energy: -141.437 Base-Backbone interact. energy: 0.037 local terms energy: -159.671746 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -437.406116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.406116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.025772 (E_RNA) where: Base-Base interactions energy: -307.553 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.655 local terms energy: -129.818125 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -713.405903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.405903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.732863 (E_RNA) where: Base-Base interactions energy: -492.441 where: short stacking energy: -219.956 Base-Backbone interact. energy: -0.086 local terms energy: -223.205866 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 2.327 (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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -699.160559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.160559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.366216 (E_RNA) where: Base-Base interactions energy: -490.839 where: short stacking energy: -215.403 Base-Backbone interact. energy: -1.137 local terms energy: -207.390967 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -680.141766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.141766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.924166 (E_RNA) where: Base-Base interactions energy: -478.602 where: short stacking energy: -209.336 Base-Backbone interact. energy: -0.067 local terms energy: -204.255268 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -668.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.334500 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -206.390 Base-Backbone interact. energy: -0.926 local terms energy: -197.867226 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -55.788 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -651.650210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.650210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.861383 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -191.430 Base-Backbone interact. energy: -1.350 local terms energy: -208.662726 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -641.328750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.328750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.648416 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -193.679 Base-Backbone interact. energy: 1.805 local terms energy: -196.492708 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -487.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387535 (E_RNA) where: Base-Base interactions energy: -332.031 where: short stacking energy: -148.725 Base-Backbone interact. energy: 0.061 local terms energy: -158.417719 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -503.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.875831 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -154.944 Base-Backbone interact. energy: -1.025 local terms energy: -162.642980 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -460.999706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509850 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.922 local terms energy: -142.672019 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -27.477 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -435.091015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.441770 (E_RNA) where: Base-Base interactions energy: -292.762 where: short stacking energy: -126.086 Base-Backbone interact. energy: 1.309 local terms energy: -143.988173 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -704.661723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.661723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.134500 (E_RNA) where: Base-Base interactions energy: -492.308 where: short stacking energy: -212.923 Base-Backbone interact. energy: -1.326 local terms energy: -212.500396 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -63.138 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -689.729170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.729170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.747691 (E_RNA) where: Base-Base interactions energy: -469.047 where: short stacking energy: -215.013 Base-Backbone interact. energy: -0.545 local terms energy: -220.155691 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -672.292951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.292951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.905282 (E_RNA) where: Base-Base interactions energy: -470.237 where: short stacking energy: -202.517 Base-Backbone interact. energy: -0.636 local terms energy: -204.032383 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 2.612 (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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -664.157833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.157833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.363648 (E_RNA) where: Base-Base interactions energy: -469.251 where: short stacking energy: -203.373 Base-Backbone interact. energy: -1.699 local terms energy: -196.413920 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -630.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.022298 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -184.038 Base-Backbone interact. energy: 1.799 local terms energy: -182.101017 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -632.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.905627 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -183.065 Base-Backbone interact. energy: -1.846 local terms energy: -191.927914 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -46.873 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -482.976400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613721 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -140.711 Base-Backbone interact. energy: 0.427 local terms energy: -161.334907 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -510.283766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.579909 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -167.927 Base-Backbone interact. energy: 0.606 local terms energy: -151.719298 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -486.560856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.560856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546258 (E_RNA) where: Base-Base interactions energy: -325.837 where: short stacking energy: -134.778 Base-Backbone interact. energy: -1.341 local terms energy: -161.368740 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -27.709 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -443.896840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.419370 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.763 local terms energy: -154.143725 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -29.686 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -720.518101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.518101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.210433 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -217.985 Base-Backbone interact. energy: -1.073 local terms energy: -221.189083 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -64.240 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: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -694.610307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.610307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.795762 (E_RNA) where: Base-Base interactions energy: -487.586 where: short stacking energy: -208.222 Base-Backbone interact. energy: -1.641 local terms energy: -205.568807 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -686.037081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.037081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.755537 (E_RNA) where: Base-Base interactions energy: -475.796 where: short stacking energy: -205.552 Base-Backbone interact. energy: -0.927 local terms energy: -211.032015 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -60.904 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -672.700782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.700782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.378054 (E_RNA) where: Base-Base interactions energy: -471.317 where: short stacking energy: -198.693 Base-Backbone interact. energy: 1.124 local terms energy: -204.184395 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -56.755 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -676.482015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.482015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.103062 (E_RNA) where: Base-Base interactions energy: -491.461 where: short stacking energy: -210.214 Base-Backbone interact. energy: -1.229 local terms energy: -184.412707 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -629.474124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.474124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.096456 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -180.795 Base-Backbone interact. energy: -1.028 local terms energy: -193.252662 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.793 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -497.786704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088947 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.036 local terms energy: -165.336362 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -36.751 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -472.307858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.099567 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -153.413 Base-Backbone interact. energy: 1.484 local terms energy: -154.602657 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -477.648921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109515 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.494 local terms energy: -147.773882 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.765 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -433.146265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.146265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.473480 (E_RNA) where: Base-Base interactions energy: -292.844 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.316 local terms energy: -140.312700 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -704.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.752413 (E_RNA) where: Base-Base interactions energy: -493.080 where: short stacking energy: -211.134 Base-Backbone interact. energy: -0.458 local terms energy: -213.213878 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -689.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.604587 (E_RNA) where: Base-Base interactions energy: -476.696 where: short stacking energy: -220.392 Base-Backbone interact. energy: -0.935 local terms energy: -211.973344 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -685.239505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.239505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.353282 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -209.757 Base-Backbone interact. energy: 0.127 local terms energy: -212.220712 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -666.121377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.121377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.964843 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -195.248 Base-Backbone interact. energy: -0.572 local terms energy: -209.721948 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -655.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.095054 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -194.088 Base-Backbone interact. energy: -0.718 local terms energy: -187.833901 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -53.498 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -638.895210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.895210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.530532 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -192.923 Base-Backbone interact. energy: -0.248 local terms energy: -185.460867 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -46.863 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -523.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.276014 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -171.338 Base-Backbone interact. energy: 1.843 local terms energy: -159.763162 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -44.539 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -501.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706573 (E_RNA) where: Base-Base interactions energy: -332.453 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.057 local terms energy: -169.196558 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -32.574 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: 473 Temperature: 1.300000 Total energy: -437.358306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.358306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.436150 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.902 local terms energy: -142.134982 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -22.615 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -447.998112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468786 (E_RNA) where: Base-Base interactions energy: -303.592 where: short stacking energy: -123.534 Base-Backbone interact. energy: -1.018 local terms energy: -143.858840 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -695.856740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.856740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.079433 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -200.490 Base-Backbone interact. energy: -0.424 local terms energy: -201.417054 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -57.798 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -690.298543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.298543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.608526 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.177 local terms energy: -216.752270 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -691.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.764433 (E_RNA) where: Base-Base interactions energy: -475.299 where: short stacking energy: -213.207 Base-Backbone interact. energy: 1.166 local terms energy: -219.631917 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -63.769 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -669.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.003025 (E_RNA) where: Base-Base interactions energy: -460.046 where: short stacking energy: -194.082 Base-Backbone interact. energy: -0.501 local terms energy: -211.456278 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -55.838 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -642.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.741010 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -189.561 Base-Backbone interact. energy: 1.431 local terms energy: -189.424068 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -629.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.112031 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -190.561 Base-Backbone interact. energy: -0.436 local terms energy: -190.271553 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -500.423436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.423436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.214857 (E_RNA) where: Base-Base interactions energy: -356.187 where: short stacking energy: -149.659 Base-Backbone interact. energy: 3.117 local terms energy: -149.145419 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.867 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -466.865025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.865025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.278518 (E_RNA) where: Base-Base interactions energy: -318.003 where: short stacking energy: -132.487 Base-Backbone interact. energy: -1.412 local terms energy: -147.862957 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -441.196051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.196051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389173 (E_RNA) where: Base-Base interactions energy: -288.107 where: short stacking energy: -122.847 Base-Backbone interact. energy: -2.878 local terms energy: -150.404426 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -452.871888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.871888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.504837 (E_RNA) where: Base-Base interactions energy: -323.740 where: short stacking energy: -141.040 Base-Backbone interact. energy: 0.803 local terms energy: -132.567691 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 2.633 (S_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: -691.392326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.392326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.626849 (E_RNA) where: Base-Base interactions energy: -476.243 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.706 local terms energy: -214.677723 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -703.882356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.987351 (E_RNA) where: Base-Base interactions energy: -488.241 where: short stacking energy: -212.530 Base-Backbone interact. energy: -1.404 local terms energy: -216.342018 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -681.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.489461 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.505 local terms energy: -211.561926 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -663.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.434598 (E_RNA) where: Base-Base interactions energy: -468.043 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.970 local terms energy: -194.421773 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -671.624854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.624854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.830042 (E_RNA) where: Base-Base interactions energy: -483.979 where: short stacking energy: -209.726 Base-Backbone interact. energy: -1.354 local terms energy: -188.497053 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -631.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.244948 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.694 local terms energy: -190.485457 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -56.316 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -523.079499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760986 (E_RNA) where: Base-Base interactions energy: -346.112 where: short stacking energy: -132.713 Base-Backbone interact. energy: 1.090 local terms energy: -180.738740 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 2.681 (S_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: 475 Temperature: 1.250000 Total energy: -482.646122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.013271 (E_RNA) where: Base-Base interactions energy: -329.332 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.617 local terms energy: -153.064245 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -444.432402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884345 (E_RNA) where: Base-Base interactions energy: -299.426 where: short stacking energy: -128.551 Base-Backbone interact. energy: 0.536 local terms energy: -145.994343 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -450.368845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.462665 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.731 local terms energy: -148.288189 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -26.610 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -690.165395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.165395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.292473 (E_RNA) where: Base-Base interactions energy: -478.304 where: short stacking energy: -188.657 Base-Backbone interact. energy: -1.666 local terms energy: -210.323104 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -693.757429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.757429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.295063 (E_RNA) where: Base-Base interactions energy: -479.918 where: short stacking energy: -214.544 Base-Backbone interact. energy: 2.795 local terms energy: -218.172901 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -64.285 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: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -686.292749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.699665 (E_RNA) where: Base-Base interactions energy: -479.053 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.560 local terms energy: -208.087150 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -61.059 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -663.910409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.910409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.022243 (E_RNA) where: Base-Base interactions energy: -471.958 where: short stacking energy: -205.430 Base-Backbone interact. energy: 1.797 local terms energy: -193.862011 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -651.940636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.940636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.995315 (E_RNA) where: Base-Base interactions energy: -461.509 where: short stacking energy: -197.963 Base-Backbone interact. energy: -1.515 local terms energy: -190.971405 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -56.044 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -601.389239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294795 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -182.897 Base-Backbone interact. energy: -0.624 local terms energy: -188.077431 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -525.168179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547651 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -150.797 Base-Backbone interact. energy: -2.390 local terms energy: -161.352372 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -31.907 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -495.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911434 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -151.889 Base-Backbone interact. energy: -1.031 local terms energy: -158.507646 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.354 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -449.404595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.899571 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.258 local terms energy: -150.655226 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -457.072699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.072699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.854874 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -137.917 Base-Backbone interact. energy: 1.974 local terms energy: -153.020456 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -22.177 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -705.655185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.655185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.740459 (E_RNA) where: Base-Base interactions energy: -497.044 where: short stacking energy: -207.165 Base-Backbone interact. energy: -0.991 local terms energy: -207.705484 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -692.077774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.077774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.239725 (E_RNA) where: Base-Base interactions energy: -484.594 where: short stacking energy: -214.235 Base-Backbone interact. energy: 0.269 local terms energy: -209.914980 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -64.094 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: 477 Temperature: 1.000000 Total energy: -682.478891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.478891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.801225 (E_RNA) where: Base-Base interactions energy: -476.944 where: short stacking energy: -218.855 Base-Backbone interact. energy: -0.448 local terms energy: -206.409147 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -61.600 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -668.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.109601 (E_RNA) where: Base-Base interactions energy: -466.127 where: short stacking energy: -193.940 Base-Backbone interact. energy: 0.765 local terms energy: -202.747199 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -653.132548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.132548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.077247 (E_RNA) where: Base-Base interactions energy: -458.829 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.112 local terms energy: -196.136644 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -595.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247486 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.401 local terms energy: -186.836170 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 7.217 (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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -510.655390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.022639 (E_RNA) where: Base-Base interactions energy: -364.288 where: short stacking energy: -151.330 Base-Backbone interact. energy: 1.418 local terms energy: -148.152528 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -35.028 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: 477 Temperature: 1.250000 Total energy: -497.952638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.952638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.772766 (E_RNA) where: Base-Base interactions energy: -327.632 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.230 local terms energy: -170.910407 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -38.776 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -468.241751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.545759 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.520 local terms energy: -158.031345 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -437.023426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.023426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.610734 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -126.591 Base-Backbone interact. energy: 1.843 local terms energy: -157.151921 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -704.086912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.086912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.272992 (E_RNA) where: Base-Base interactions energy: -491.419 where: short stacking energy: -218.408 Base-Backbone interact. energy: -0.523 local terms energy: -214.330651 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -692.236341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.351492 (E_RNA) where: Base-Base interactions energy: -495.801 where: short stacking energy: -202.236 Base-Backbone interact. energy: -1.055 local terms energy: -195.495624 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -670.629104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.629104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.342187 (E_RNA) where: Base-Base interactions energy: -471.653 where: short stacking energy: -204.811 Base-Backbone interact. energy: -0.191 local terms energy: -200.497636 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -54.790 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: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -645.861590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.861590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.461564 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -183.688 Base-Backbone interact. energy: -0.424 local terms energy: -205.276503 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -54.887 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: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -666.745462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.745462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.723619 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -200.953 Base-Backbone interact. energy: 0.315 local terms energy: -205.753920 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -591.131712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.481098 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.290 local terms energy: -169.165514 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.053 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -490.756710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.756710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248393 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -144.930 Base-Backbone interact. energy: 0.404 local terms energy: -155.351518 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -521.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.931097 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.734 local terms energy: -161.513670 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -444.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.799252 (E_RNA) where: Base-Base interactions energy: -288.949 where: short stacking energy: -136.286 Base-Backbone interact. energy: 3.631 local terms energy: -161.480822 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -425.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504765 (E_RNA) where: Base-Base interactions energy: -290.355 where: short stacking energy: -121.138 Base-Backbone interact. energy: 1.351 local terms energy: -137.501080 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -703.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.013849 (E_RNA) where: Base-Base interactions energy: -487.461 where: short stacking energy: -208.341 Base-Backbone interact. energy: -0.128 local terms energy: -218.424784 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -61.937 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: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -691.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.188878 (E_RNA) where: Base-Base interactions energy: -488.688 where: short stacking energy: -197.555 Base-Backbone interact. energy: 0.319 local terms energy: -203.820259 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -680.208433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.208433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.694390 (E_RNA) where: Base-Base interactions energy: -467.011 where: short stacking energy: -196.828 Base-Backbone interact. energy: 0.888 local terms energy: -214.571279 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -673.566016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.566016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.584611 (E_RNA) where: Base-Base interactions energy: -469.467 where: short stacking energy: -197.606 Base-Backbone interact. energy: -0.470 local terms energy: -205.647791 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 2.019 (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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -656.746989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.746989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056483 (E_RNA) where: Base-Base interactions energy: -460.482 where: short stacking energy: -196.798 Base-Backbone interact. energy: 0.004 local terms energy: -198.578035 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -600.244045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716471 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.617 local terms energy: -176.338103 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -49.427 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -480.001323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654867 (E_RNA) where: Base-Base interactions energy: -321.358 where: short stacking energy: -150.363 Base-Backbone interact. energy: 0.214 local terms energy: -159.510995 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -32.713 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -559.970078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223843 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -172.680 Base-Backbone interact. energy: -1.057 local terms energy: -151.833205 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -469.563621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.094162 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -140.473 Base-Backbone interact. energy: 0.361 local terms energy: -161.280345 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -37.660 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: 479 Temperature: 1.350000 Total energy: -432.333219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.333219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759711 (E_RNA) where: Base-Base interactions energy: -287.287 where: short stacking energy: -113.717 Base-Backbone interact. energy: 2.230 local terms energy: -147.703438 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -701.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.738245 (E_RNA) where: Base-Base interactions energy: -501.858 where: short stacking energy: -214.116 Base-Backbone interact. energy: -1.120 local terms energy: -198.760792 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -59.789 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -678.440396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.440396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.181856 (E_RNA) where: Base-Base interactions energy: -472.925 where: short stacking energy: -176.701 Base-Backbone interact. energy: -2.312 local terms energy: -204.944122 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -55.884 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: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -699.692734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.903723 (E_RNA) where: Base-Base interactions energy: -494.018 where: short stacking energy: -207.841 Base-Backbone interact. energy: -0.538 local terms energy: -207.348244 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -660.338753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.338753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.800809 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -205.272 Base-Backbone interact. energy: -1.150 local terms energy: -191.708462 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -655.528266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.528266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.677176 (E_RNA) where: Base-Base interactions energy: -455.967 where: short stacking energy: -205.920 Base-Backbone interact. energy: -0.682 local terms energy: -201.027751 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -56.610 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -596.127526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.991821 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -181.202 Base-Backbone interact. energy: 1.827 local terms energy: -186.127940 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 2.864 (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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -570.119871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695838 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -181.784 Base-Backbone interact. energy: -0.949 local terms energy: -166.713396 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -473.584602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.849906 (E_RNA) where: Base-Base interactions energy: -334.993 where: short stacking energy: -125.781 Base-Backbone interact. energy: 4.623 local terms energy: -143.480503 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -460.372196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.372196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531739 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -134.944 Base-Backbone interact. energy: 1.401 local terms energy: -163.776630 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -455.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.201359 (E_RNA) where: Base-Base interactions energy: -293.223 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.212 local terms energy: -162.765643 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -701.792123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.792123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.416119 (E_RNA) where: Base-Base interactions energy: -491.114 where: short stacking energy: -216.952 Base-Backbone interact. energy: -0.424 local terms energy: -210.878114 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -704.523669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.523669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.738124 (E_RNA) where: Base-Base interactions energy: -503.911 where: short stacking energy: -219.752 Base-Backbone interact. energy: -0.492 local terms energy: -202.335987 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -686.831265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.831265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.052459 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -200.415 Base-Backbone interact. energy: -1.438 local terms energy: -208.385537 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -668.180881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.180881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559724 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -201.153 Base-Backbone interact. energy: -1.544 local terms energy: -198.429919 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -656.333321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.333321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.441955 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -187.893 Base-Backbone interact. energy: -0.932 local terms energy: -206.187779 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -55.051 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: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -606.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371691 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.278 local terms energy: -183.280013 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -596.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572009 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -188.075 Base-Backbone interact. energy: 1.109 local terms energy: -180.539830 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.819 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -464.597414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.597414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.121485 (E_RNA) where: Base-Base interactions energy: -319.212 where: short stacking energy: -147.838 Base-Backbone interact. energy: -2.088 local terms energy: -143.821766 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -35.027 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -484.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191925 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -165.299 Base-Backbone interact. energy: 0.216 local terms energy: -143.738439 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -461.049435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346895 (E_RNA) where: Base-Base interactions energy: -312.551 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.501 local terms energy: -149.294366 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -23.361 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -713.066200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.906113 (E_RNA) where: Base-Base interactions energy: -498.565 where: short stacking energy: -207.221 Base-Backbone interact. energy: -0.642 local terms energy: -216.698899 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 2.840 (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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -692.238033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.705328 (E_RNA) where: Base-Base interactions energy: -481.632 where: short stacking energy: -210.678 Base-Backbone interact. energy: 1.328 local terms energy: -212.402115 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -674.386540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.540673 (E_RNA) where: Base-Base interactions energy: -465.774 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.413 local terms energy: -208.354026 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -673.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.052525 (E_RNA) where: Base-Base interactions energy: -472.033 where: short stacking energy: -200.116 Base-Backbone interact. energy: -1.473 local terms energy: -200.546647 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -57.228 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -656.001605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.001605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.335996 (E_RNA) where: Base-Base interactions energy: -465.710 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.654 local terms energy: -192.971656 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. 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: -592.295550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803133 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.628 local terms energy: -172.774032 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -50.746 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -582.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430804 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.711 local terms energy: -186.835721 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -44.082 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -467.608033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.608033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799533 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.447 local terms energy: -167.578831 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -437.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.408873 (E_RNA) where: Base-Base interactions energy: -293.894 where: short stacking energy: -123.347 Base-Backbone interact. energy: -1.785 local terms energy: -145.729758 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -25.130 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -427.862529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.296774 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -113.560 Base-Backbone interact. energy: 3.300 local terms energy: -136.497508 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -17.654 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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -715.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.772271 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -210.409 Base-Backbone interact. energy: 0.206 local terms energy: -228.275393 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -60.659 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -678.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.150206 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -207.570 Base-Backbone interact. energy: -2.529 local terms energy: -188.503543 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -686.401332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.401332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.776580 (E_RNA) where: Base-Base interactions energy: -479.820 where: short stacking energy: -199.316 Base-Backbone interact. energy: -1.468 local terms energy: -205.488163 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -57.748 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -673.483362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.483362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260817 (E_RNA) where: Base-Base interactions energy: -470.310 where: short stacking energy: -196.721 Base-Backbone interact. energy: -0.606 local terms energy: -203.344983 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -653.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.022914 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -196.101 Base-Backbone interact. energy: 1.515 local terms energy: -202.838977 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -608.581815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276852 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.198 local terms energy: -193.127454 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.023 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -588.285463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549760 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -178.734 Base-Backbone interact. energy: 1.150 local terms energy: -169.713234 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -466.080473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176669 (E_RNA) where: Base-Base interactions energy: -317.385 where: short stacking energy: -131.286 Base-Backbone interact. energy: 0.545 local terms energy: -149.336027 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -448.285313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.285313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801870 (E_RNA) where: Base-Base interactions energy: -296.429 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.215 local terms energy: -152.157981 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -466.707333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.707333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.104397 (E_RNA) where: Base-Base interactions energy: -318.372 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.152 local terms energy: -148.884218 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -717.334321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.334321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.357026 (E_RNA) where: Base-Base interactions energy: -510.365 where: short stacking energy: -221.535 Base-Backbone interact. energy: 0.502 local terms energy: -210.494153 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 3.023 (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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -702.604586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.604586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.774662 (E_RNA) where: Base-Base interactions energy: -492.033 where: short stacking energy: -220.519 Base-Backbone interact. energy: 1.237 local terms energy: -211.978978 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -670.298635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.298635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.980158 (E_RNA) where: Base-Base interactions energy: -461.677 where: short stacking energy: -201.586 Base-Backbone interact. energy: -0.556 local terms energy: -208.747101 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -671.355368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.355368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.274259 (E_RNA) where: Base-Base interactions energy: -469.978 where: short stacking energy: -194.068 Base-Backbone interact. energy: -1.428 local terms energy: -200.867774 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -53.731 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: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -654.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.017294 (E_RNA) where: Base-Base interactions energy: -457.114 where: short stacking energy: -188.903 Base-Backbone interact. energy: -1.569 local terms energy: -198.335127 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -605.791085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.342681 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -184.605 Base-Backbone interact. energy: 0.134 local terms energy: -190.530047 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -586.815853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016137 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -160.208 Base-Backbone interact. energy: 0.363 local terms energy: -188.860203 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -461.328178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934914 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.919 local terms energy: -157.907173 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 1.607 (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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -471.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257370 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.509 local terms energy: -144.532077 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -435.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268160 (E_RNA) where: Base-Base interactions energy: -297.947 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.891 local terms energy: -145.430216 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -714.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.745780 (E_RNA) where: Base-Base interactions energy: -502.934 where: short stacking energy: -220.502 Base-Backbone interact. energy: -0.222 local terms energy: -214.589388 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 2.990 (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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -685.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.585237 (E_RNA) where: Base-Base interactions energy: -478.327 where: short stacking energy: -200.143 Base-Backbone interact. energy: -0.772 local terms energy: -206.486073 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -681.701078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.701078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.013558 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -203.330 Base-Backbone interact. energy: 1.427 local terms energy: -214.736585 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -58.104 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -672.372104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.372104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.848010 (E_RNA) where: Base-Base interactions energy: -467.128 where: short stacking energy: -192.462 Base-Backbone interact. energy: -0.692 local terms energy: -207.027947 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -636.921743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.921743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.399913 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -180.914 Base-Backbone interact. energy: 1.289 local terms energy: -195.208060 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -615.166278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.166278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666001 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.581 local terms energy: -188.508481 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -587.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171758 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -166.092 Base-Backbone interact. energy: -1.248 local terms energy: -177.514696 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -467.840963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099580 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.800 local terms energy: -150.897923 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -444.246233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482864 (E_RNA) where: Base-Base interactions energy: -306.545 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.960 local terms energy: -138.977840 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -28.653 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -457.698903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.199156 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.424 local terms energy: -153.324522 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -696.316877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.316877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394489 (E_RNA) where: Base-Base interactions energy: -485.919 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.328 local terms energy: -210.147572 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -700.582117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.582117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.554974 (E_RNA) where: Base-Base interactions energy: -488.834 where: short stacking energy: -206.315 Base-Backbone interact. energy: 0.333 local terms energy: -214.054416 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -61.413 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -671.052777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.052777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.888411 (E_RNA) where: Base-Base interactions energy: -475.774 where: short stacking energy: -216.477 Base-Backbone interact. energy: 0.104 local terms energy: -197.218715 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -56.096 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -672.250810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.250810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.582749 (E_RNA) where: Base-Base interactions energy: -475.708 where: short stacking energy: -218.702 Base-Backbone interact. energy: -0.482 local terms energy: -196.392226 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -633.644274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.644274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.632807 (E_RNA) where: Base-Base interactions energy: -452.488 where: short stacking energy: -192.971 Base-Backbone interact. energy: -0.150 local terms energy: -181.994019 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.203 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -590.925064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003694 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -170.344 Base-Backbone interact. energy: 2.405 local terms energy: -184.990585 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -565.368825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712100 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.147 local terms energy: -170.148815 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -461.311013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.311013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133199 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -132.843 Base-Backbone interact. energy: -1.298 local terms energy: -158.072381 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -462.698609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168298 (E_RNA) where: Base-Base interactions energy: -317.427 where: short stacking energy: -132.885 Base-Backbone interact. energy: 0.784 local terms energy: -146.526079 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -446.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.440875 (E_RNA) where: Base-Base interactions energy: -303.877 where: short stacking energy: -133.594 Base-Backbone interact. energy: 0.270 local terms energy: -146.833596 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -713.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.587053 (E_RNA) where: Base-Base interactions energy: -497.485 where: short stacking energy: -218.528 Base-Backbone interact. energy: 1.012 local terms energy: -217.114584 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -61.135 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -702.089847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.804370 (E_RNA) where: Base-Base interactions energy: -486.728 where: short stacking energy: -212.761 Base-Backbone interact. energy: 1.416 local terms energy: -219.492307 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -697.389335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.533216 (E_RNA) where: Base-Base interactions energy: -490.373 where: short stacking energy: -210.097 Base-Backbone interact. energy: -1.944 local terms energy: -207.216663 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -54.223 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -666.953770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.953770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.377388 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -192.688 Base-Backbone interact. energy: -0.329 local terms energy: -210.385471 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -56.555 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: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -635.608812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.608812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.215129 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.585 local terms energy: -188.389935 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.866 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -593.866237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075397 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -176.193 Base-Backbone interact. energy: 2.039 local terms energy: -187.392226 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -588.046229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535616 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -180.805 Base-Backbone interact. energy: -0.350 local terms energy: -174.027709 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.440 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -469.949464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.998467 (E_RNA) where: Base-Base interactions energy: -330.004 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.815 local terms energy: -139.179663 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -446.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627308 (E_RNA) where: Base-Base interactions energy: -293.676 where: short stacking energy: -131.194 Base-Backbone interact. energy: -1.907 local terms energy: -154.044482 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -415.728328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.728328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230527 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.267 local terms energy: -150.926066 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -703.464950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.464950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.052268 (E_RNA) where: Base-Base interactions energy: -482.734 where: short stacking energy: -205.783 Base-Backbone interact. energy: -1.063 local terms energy: -220.254428 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -697.264567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.264567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614311 (E_RNA) where: Base-Base interactions energy: -483.503 where: short stacking energy: -211.513 Base-Backbone interact. energy: -0.560 local terms energy: -215.551683 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -674.233354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.233354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.640800 (E_RNA) where: Base-Base interactions energy: -467.737 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.819 local terms energy: -208.084320 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 2.407 (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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -679.432742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.432742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.127282 (E_RNA) where: Base-Base interactions energy: -469.730 where: short stacking energy: -212.960 Base-Backbone interact. energy: -1.829 local terms energy: -208.568137 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -650.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.431379 (E_RNA) where: Base-Base interactions energy: -467.229 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.215 local terms energy: -183.986646 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.777 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: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -605.317615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.577029 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -185.704 Base-Backbone interact. energy: -0.141 local terms energy: -184.681193 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -596.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746740 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.257 local terms energy: -183.092438 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -469.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545309 (E_RNA) where: Base-Base interactions energy: -332.070 where: short stacking energy: -155.467 Base-Backbone interact. energy: 0.260 local terms energy: -137.735143 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -455.256965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.256965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.024677 (E_RNA) where: Base-Base interactions energy: -315.010 where: short stacking energy: -134.398 Base-Backbone interact. energy: 2.618 local terms energy: -143.632790 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -426.911223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.911223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549063 (E_RNA) where: Base-Base interactions energy: -273.755 where: short stacking energy: -111.216 Base-Backbone interact. energy: -1.682 local terms energy: -152.112434 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -16.727 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -701.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.909841 (E_RNA) where: Base-Base interactions energy: -490.343 where: short stacking energy: -210.538 Base-Backbone interact. energy: -0.333 local terms energy: -211.232964 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -58.652 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -685.281442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.281442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.507110 (E_RNA) where: Base-Base interactions energy: -485.733 where: short stacking energy: -203.953 Base-Backbone interact. energy: -1.099 local terms energy: -200.675480 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -687.737408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.737408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.537712 (E_RNA) where: Base-Base interactions energy: -491.950 where: short stacking energy: -207.101 Base-Backbone interact. energy: 0.680 local terms energy: -200.267889 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -656.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.826114 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -200.094 Base-Backbone interact. energy: -0.857 local terms energy: -193.588010 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -57.069 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -661.554051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.074060 (E_RNA) where: Base-Base interactions energy: -459.896 where: short stacking energy: -203.973 Base-Backbone interact. energy: 0.067 local terms energy: -202.245510 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -57.938 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -603.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623165 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -183.297 Base-Backbone interact. energy: -0.089 local terms energy: -170.303365 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -581.991618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217875 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -179.407 Base-Backbone interact. energy: -1.481 local terms energy: -169.986890 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -485.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543339 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.310 local terms energy: -174.494882 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -35.006 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -449.899242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.899242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.203694 (E_RNA) where: Base-Base interactions energy: -311.122 where: short stacking energy: -124.188 Base-Backbone interact. energy: -1.281 local terms energy: -137.800530 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -424.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.860396 (E_RNA) where: Base-Base interactions energy: -298.838 where: short stacking energy: -131.965 Base-Backbone interact. energy: -1.310 local terms energy: -127.712549 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 3.167 (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: 490 Temperature: 0.900000 Total energy: -710.239443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.239443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.201712 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.192 local terms energy: -216.958893 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -58.517 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -693.785281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.785281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.090673 (E_RNA) where: Base-Base interactions energy: -491.543 where: short stacking energy: -213.487 Base-Backbone interact. energy: -0.608 local terms energy: -201.939543 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -681.940672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.940672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.183828 (E_RNA) where: Base-Base interactions energy: -467.999 where: short stacking energy: -206.890 Base-Backbone interact. energy: -0.216 local terms energy: -216.968875 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -652.248163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.248163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.538392 (E_RNA) where: Base-Base interactions energy: -478.036 where: short stacking energy: -198.272 Base-Backbone interact. energy: -0.841 local terms energy: -175.661599 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -653.232857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.232857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.259247 (E_RNA) where: Base-Base interactions energy: -470.846 where: short stacking energy: -203.269 Base-Backbone interact. energy: -0.019 local terms energy: -183.393767 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.220 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -603.005228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435420 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.570 local terms energy: -173.473423 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -596.832300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266102 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.520 local terms energy: -175.765162 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -495.191446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517848 (E_RNA) where: Base-Base interactions energy: -341.321 where: short stacking energy: -146.512 Base-Backbone interact. energy: -1.022 local terms energy: -158.174737 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -36.905 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -448.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.401743 (E_RNA) where: Base-Base interactions energy: -297.174 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.097 local terms energy: -155.130935 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -432.852224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.852224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.210541 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.487 local terms energy: -136.421719 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -699.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.349100 (E_RNA) where: Base-Base interactions energy: -492.171 where: short stacking energy: -200.367 Base-Backbone interact. energy: -0.412 local terms energy: -208.765645 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -53.629 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: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -702.878844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.878844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.964202 (E_RNA) where: Base-Base interactions energy: -494.250 where: short stacking energy: -209.449 Base-Backbone interact. energy: -1.698 local terms energy: -207.016167 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -689.235632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.235632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.417367 (E_RNA) where: Base-Base interactions energy: -480.017 where: short stacking energy: -212.251 Base-Backbone interact. energy: -0.303 local terms energy: -211.097056 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -656.979477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.979477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.077844 (E_RNA) where: Base-Base interactions energy: -458.226 where: short stacking energy: -187.793 Base-Backbone interact. energy: -1.078 local terms energy: -199.774334 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -650.050941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.050941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.585581 (E_RNA) where: Base-Base interactions energy: -453.487 where: short stacking energy: -200.821 Base-Backbone interact. energy: -0.141 local terms energy: -196.957808 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -623.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890695 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.463 local terms energy: -190.495347 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.099 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -603.848970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.848970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944597 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -181.466 Base-Backbone interact. energy: -0.704 local terms energy: -186.627118 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -516.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672186 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -153.393 Base-Backbone interact. energy: 1.182 local terms energy: -165.789518 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -466.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.294988 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.532 local terms energy: -174.654951 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -460.355063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.355063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546234 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.290 local terms energy: -139.549710 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -706.671730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.671730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.797832 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -214.186 Base-Backbone interact. energy: -1.623 local terms energy: -208.059220 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -690.461001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.461001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.437289 (E_RNA) where: Base-Base interactions energy: -473.539 where: short stacking energy: -205.420 Base-Backbone interact. energy: -1.537 local terms energy: -217.361747 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -61.525 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -675.190717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.190717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046195 (E_RNA) where: Base-Base interactions energy: -472.550 where: short stacking energy: -203.418 Base-Backbone interact. energy: -0.342 local terms energy: -205.155046 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 2.855 (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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -683.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.674178 (E_RNA) where: Base-Base interactions energy: -484.747 where: short stacking energy: -210.633 Base-Backbone interact. energy: -0.536 local terms energy: -199.391242 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -61.034 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: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -630.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.735427 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -188.742 Base-Backbone interact. energy: -0.718 local terms energy: -193.572521 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -52.650 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -644.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.986982 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -196.742 Base-Backbone interact. energy: -0.301 local terms energy: -197.664383 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -572.949091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274668 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.760 local terms energy: -186.671608 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.068 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: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -510.457902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.083871 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -167.571 Base-Backbone interact. energy: 4.243 local terms energy: -153.349877 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 2.626 (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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -462.084858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.084858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273199 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.392 local terms energy: -153.841089 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -458.034873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.034873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970381 (E_RNA) where: Base-Base interactions energy: -312.001 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.587 local terms energy: -148.382055 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 2.936 (S_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: 493 Temperature: 0.900000 Total energy: -704.824449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.824449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.927198 (E_RNA) where: Base-Base interactions energy: -506.343 where: short stacking energy: -225.168 Base-Backbone interact. energy: -0.843 local terms energy: -197.740675 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -668.493516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.493516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.871963 (E_RNA) where: Base-Base interactions energy: -469.258 where: short stacking energy: -201.188 Base-Backbone interact. energy: -0.696 local terms energy: -199.917935 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -54.262 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -686.959430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.959430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.099663 (E_RNA) where: Base-Base interactions energy: -488.029 where: short stacking energy: -212.502 Base-Backbone interact. energy: 3.052 local terms energy: -204.122548 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -672.938586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.938586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.016810 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.848 local terms energy: -201.123273 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -618.071195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.071195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335332 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -183.901 Base-Backbone interact. energy: -1.141 local terms energy: -178.811259 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -643.879835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.879835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.365828 (E_RNA) where: Base-Base interactions energy: -453.375 where: short stacking energy: -189.431 Base-Backbone interact. energy: 0.380 local terms energy: -193.371003 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -547.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748004 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -164.104 Base-Backbone interact. energy: 0.898 local terms energy: -174.492935 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -516.298470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688501 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.460 local terms energy: -155.935267 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -31.885 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: 493 Temperature: 1.300000 Total energy: -477.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.754444 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.786 local terms energy: -144.508445 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -465.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919792 (E_RNA) where: Base-Base interactions energy: -316.957 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.250 local terms energy: -150.712854 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -716.288552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.288552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.791649 (E_RNA) where: Base-Base interactions energy: -502.710 where: short stacking energy: -217.404 Base-Backbone interact. energy: 0.074 local terms energy: -216.155668 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -59.478 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -697.815904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.815904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.867306 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -214.902 Base-Backbone interact. energy: -0.244 local terms energy: -224.184365 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -686.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.806428 (E_RNA) where: Base-Base interactions energy: -467.568 where: short stacking energy: -197.053 Base-Backbone interact. energy: 0.989 local terms energy: -222.227492 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 2.521 (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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -659.901959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.901959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.796627 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -185.770 Base-Backbone interact. energy: -0.623 local terms energy: -202.570769 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -57.038 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -665.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.182560 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -205.100 Base-Backbone interact. energy: -0.618 local terms energy: -203.417136 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -58.476 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: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -608.012889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.012889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.689802 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -186.960 Base-Backbone interact. energy: -0.687 local terms energy: -181.817714 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -521.554289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244169 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -145.987 Base-Backbone interact. energy: 0.652 local terms energy: -157.601824 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -544.244442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.244442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649488 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.881 local terms energy: -173.292153 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.825 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -467.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.229857 (E_RNA) where: Base-Base interactions energy: -292.158 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.847 local terms energy: -177.224535 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -37.753 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -450.549374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.329085 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -135.557 Base-Backbone interact. energy: 2.346 local terms energy: -149.690619 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -31.006 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -713.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.346416 (E_RNA) where: Base-Base interactions energy: -502.582 where: short stacking energy: -228.535 Base-Backbone interact. energy: -1.383 local terms energy: -212.381560 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 2.910 (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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -695.238261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.777583 (E_RNA) where: Base-Base interactions energy: -495.093 where: short stacking energy: -217.678 Base-Backbone interact. energy: 0.228 local terms energy: -203.912777 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 3.539 (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: 495 Temperature: 1.000000 Total energy: -689.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.108742 (E_RNA) where: Base-Base interactions energy: -487.101 where: short stacking energy: -222.267 Base-Backbone interact. energy: -0.701 local terms energy: -204.306746 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -654.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.510894 (E_RNA) where: Base-Base interactions energy: -461.030 where: short stacking energy: -203.073 Base-Backbone interact. energy: 1.078 local terms energy: -195.558756 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -57.024 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -654.020036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.020036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.997022 (E_RNA) where: Base-Base interactions energy: -462.872 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.529 local terms energy: -191.595679 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.535 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: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -515.001399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.001399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.212112 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.249 local terms energy: -179.019192 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -607.250649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527470 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -176.710 Base-Backbone interact. energy: 1.254 local terms energy: -185.495848 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -540.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652860 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -159.773 Base-Backbone interact. energy: 0.673 local terms energy: -173.175769 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -40.625 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -452.726913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.726913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146521 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.478 local terms energy: -155.087949 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -432.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.234935 (E_RNA) where: Base-Base interactions energy: -306.091 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.348 local terms energy: -127.795979 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -24.541 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -713.871533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.871533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.293686 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -203.530 Base-Backbone interact. energy: -0.407 local terms energy: -216.291083 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -58.845 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: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -695.314440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.148832 (E_RNA) where: Base-Base interactions energy: -499.795 where: short stacking energy: -217.105 Base-Backbone interact. energy: -0.409 local terms energy: -197.944383 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -57.961 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: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -683.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.504270 (E_RNA) where: Base-Base interactions energy: -474.927 where: short stacking energy: -214.978 Base-Backbone interact. energy: 0.951 local terms energy: -212.528140 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -674.667951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.769150 (E_RNA) where: Base-Base interactions energy: -478.995 where: short stacking energy: -199.558 Base-Backbone interact. energy: -0.571 local terms energy: -197.204024 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -61.087 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -648.694529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.239982 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -196.762 Base-Backbone interact. energy: 0.862 local terms energy: -202.468911 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -56.173 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: 496 Temperature: 1.150000 Total energy: -523.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266761 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.097 local terms energy: -182.527023 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -528.848851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.848851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798685 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.051 local terms energy: -189.363720 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -580.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550704 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -154.737 Base-Backbone interact. energy: 1.538 local terms energy: -181.436309 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -441.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.892269 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.402 local terms energy: -138.497344 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -27.432 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -433.001855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201148 (E_RNA) where: Base-Base interactions energy: -288.658 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.488 local terms energy: -146.054980 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 2.199 (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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -715.907975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.907975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.630354 (E_RNA) where: Base-Base interactions energy: -509.711 where: short stacking energy: -209.285 Base-Backbone interact. energy: 0.838 local terms energy: -209.757194 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 2.722 (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: 497 Temperature: 0.950000 Total energy: -683.822206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.822206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.498945 (E_RNA) where: Base-Base interactions energy: -473.357 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.801 local terms energy: -212.340504 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 2.677 (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: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -679.279833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.279833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171611 (E_RNA) where: Base-Base interactions energy: -475.673 where: short stacking energy: -211.422 Base-Backbone interact. energy: -0.236 local terms energy: -206.262334 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 2.892 (S_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: 497 Temperature: 1.050000 Total energy: -672.027288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.027288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.343538 (E_RNA) where: Base-Base interactions energy: -480.002 where: short stacking energy: -198.774 Base-Backbone interact. energy: -0.921 local terms energy: -191.420441 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -58.234 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -634.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.710539 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -184.327 Base-Backbone interact. energy: 0.784 local terms energy: -199.514408 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -57.298 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -544.850228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459515 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.386 local terms energy: -176.513582 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.771 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -494.807874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925390 (E_RNA) where: Base-Base interactions energy: -337.785 where: short stacking energy: -151.140 Base-Backbone interact. energy: 1.296 local terms energy: -160.436737 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -31.487 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: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -589.699396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127365 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -169.529 Base-Backbone interact. energy: -1.150 local terms energy: -181.654111 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -448.660582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.236419 (E_RNA) where: Base-Base interactions energy: -302.995 where: short stacking energy: -142.309 Base-Backbone interact. energy: -1.319 local terms energy: -145.922148 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -24.242 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -453.321964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.463744 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -129.146 Base-Backbone interact. energy: 0.068 local terms energy: -148.510612 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -720.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.533566 (E_RNA) where: Base-Base interactions energy: -504.709 where: short stacking energy: -223.356 Base-Backbone interact. energy: -2.030 local terms energy: -216.794592 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 2.709 (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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -678.377937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.377937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.642259 (E_RNA) where: Base-Base interactions energy: -483.276 where: short stacking energy: -204.356 Base-Backbone interact. energy: -0.796 local terms energy: -196.570202 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -697.723718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.723718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.814307 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -218.905 Base-Backbone interact. energy: -0.000 local terms energy: -207.975592 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -58.940 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -675.946629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.946629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.248304 (E_RNA) where: Base-Base interactions energy: -489.350 where: short stacking energy: -207.481 Base-Backbone interact. energy: 0.072 local terms energy: -186.969759 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -649.029918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.029918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.323601 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -187.195 Base-Backbone interact. energy: -0.033 local terms energy: -201.539969 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -53.102 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -578.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316269 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -192.601 Base-Backbone interact. energy: 0.329 local terms energy: -183.285719 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -54.027 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -584.115682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632402 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -178.197 Base-Backbone interact. energy: 0.124 local terms energy: -183.259721 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -480.876455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.876455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249005 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.221 local terms energy: -159.625994 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -475.851723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371396 (E_RNA) where: Base-Base interactions energy: -331.852 where: short stacking energy: -138.939 Base-Backbone interact. energy: -1.174 local terms energy: -144.345617 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -36.101 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -435.529928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.529928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241942 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -131.465 Base-Backbone interact. energy: 0.012 local terms energy: -139.501392 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -710.027091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.027091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.739751 (E_RNA) where: Base-Base interactions energy: -502.457 where: short stacking energy: -216.945 Base-Backbone interact. energy: -0.396 local terms energy: -209.887020 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -696.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.519209 (E_RNA) where: Base-Base interactions energy: -491.348 where: short stacking energy: -212.248 Base-Backbone interact. energy: -1.487 local terms energy: -207.683963 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -675.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.291582 (E_RNA) where: Base-Base interactions energy: -473.491 where: short stacking energy: -205.155 Base-Backbone interact. energy: -2.940 local terms energy: -201.861008 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 2.496 (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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -657.326976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.340988 (E_RNA) where: Base-Base interactions energy: -465.099 where: short stacking energy: -196.535 Base-Backbone interact. energy: 0.746 local terms energy: -192.988451 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -655.785119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.785119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.135653 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -193.875 Base-Backbone interact. energy: -0.797 local terms energy: -206.785837 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -55.696 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -605.111804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215272 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.932 local terms energy: -190.975373 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -563.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829248 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -165.008 Base-Backbone interact. energy: -2.061 local terms energy: -186.399313 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -492.300783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.339539 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.958 local terms energy: -160.207586 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 1.039 (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: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -465.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.080924 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.745 local terms energy: -144.892652 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 2.923 (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: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -403.835575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.036843 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.784 local terms energy: -117.187798 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -702.980416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.980416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.105858 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -221.307 Base-Backbone interact. energy: 0.655 local terms energy: -202.153377 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -60.099 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: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -691.049728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.049728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.129502 (E_RNA) where: Base-Base interactions energy: -479.969 where: short stacking energy: -211.890 Base-Backbone interact. energy: -1.245 local terms energy: -212.916147 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -674.815205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.815205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.859644 (E_RNA) where: Base-Base interactions energy: -482.974 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.627 local terms energy: -191.257692 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -695.948435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.131344 (E_RNA) where: Base-Base interactions energy: -489.882 where: short stacking energy: -215.225 Base-Backbone interact. energy: -0.304 local terms energy: -208.945033 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -63.391 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -644.260629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.260629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.373132 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -189.924 Base-Backbone interact. energy: -1.056 local terms energy: -203.141227 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -62.270 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -590.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164428 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.520 local terms energy: -185.129126 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -585.249750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013399 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.348 local terms energy: -183.922985 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -485.997824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.965265 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.426 local terms energy: -154.953666 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.271 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -484.418088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.418088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.405914 (E_RNA) where: Base-Base interactions energy: -327.823 where: short stacking energy: -135.496 Base-Backbone interact. energy: -1.674 local terms energy: -157.908548 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -417.909027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.909027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.613259 (E_RNA) where: Base-Base interactions energy: -287.151 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.990 local terms energy: -131.472704 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -707.623215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.623215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.617146 (E_RNA) where: Base-Base interactions energy: -502.163 where: short stacking energy: -220.794 Base-Backbone interact. energy: -0.411 local terms energy: -207.043992 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -57.699 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -693.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.503784 (E_RNA) where: Base-Base interactions energy: -492.415 where: short stacking energy: -206.304 Base-Backbone interact. energy: -0.677 local terms energy: -202.411779 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -56.167 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: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -668.523553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.523553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.973783 (E_RNA) where: Base-Base interactions energy: -468.005 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.294 local terms energy: -200.675348 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -57.874 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -682.674359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.674359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.477833 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.370 local terms energy: -204.759030 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -655.537128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.537128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.891212 (E_RNA) where: Base-Base interactions energy: -462.648 where: short stacking energy: -201.000 Base-Backbone interact. energy: -0.709 local terms energy: -194.534495 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -61.766 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: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -630.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189322 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -184.944 Base-Backbone interact. energy: 1.927 local terms energy: -190.587205 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.918 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: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -583.742297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885366 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -184.290 Base-Backbone interact. energy: -1.107 local terms energy: -190.010479 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -460.013748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.013748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672561 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -142.121 Base-Backbone interact. energy: -1.551 local terms energy: -145.146246 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -462.986583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.986583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001991 (E_RNA) where: Base-Base interactions energy: -324.336 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.591 local terms energy: -141.074751 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -30.041 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: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -404.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.176562 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.316 local terms energy: -134.271267 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29657329 moves confirmed later: 33024573 all moves confirmed: 62681902 percent of confirmed moves: 7.835238 current total energy: -665.575263 recalc. total energy: -665.575263 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29075430 moves confirmed later: 32426717 all moves confirmed: 61502147 percent of confirmed moves: 7.687768 current total energy: -664.956868 recalc. total energy: -664.956868 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30051181 moves confirmed later: 33626912 all moves confirmed: 63678093 percent of confirmed moves: 7.959762 current total energy: -635.411237 recalc. total energy: -635.411237 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26786649 moves confirmed later: 29477774 all moves confirmed: 56264423 percent of confirmed moves: 7.033053 current total energy: -596.934642 recalc. total energy: -596.934642 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32425766 moves confirmed later: 36815480 all moves confirmed: 69241246 percent of confirmed moves: 8.655156 current total energy: -528.970424 recalc. total energy: -528.970424 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 35179477 moves confirmed later: 40246620 all moves confirmed: 75426097 percent of confirmed moves: 9.428262 current total energy: -543.710041 recalc. total energy: -543.710041 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 37804176 moves confirmed later: 43841891 all moves confirmed: 81646067 percent of confirmed moves: 10.205758 current total energy: -498.349163 recalc. total energy: -498.349163 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42153519 moves confirmed later: 49406876 all moves confirmed: 91560395 percent of confirmed moves: 11.445049 current total energy: -357.786710 recalc. total energy: -357.786710 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 43021343 moves confirmed later: 50539881 all moves confirmed: 93561224 percent of confirmed moves: 11.695153 current total energy: -395.110837 recalc. total energy: -395.110837 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 33625922 moves confirmed later: 38415284 all moves confirmed: 72041206 percent of confirmed moves: 9.005151 current total energy: -288.828455 recalc. total energy: -288.828455 out arg RESULTS//1/ENR_aptamer-56e5a704_01 Time of doing 8000000 iterations: 8846.353 seconds